Physical chemistry

@article{huffman1936thermal,
    author = "Huffman, Hugh M. and Ellis, Emory L. and Fox, Sidney W.",
    title = "Thermal Data. VI. The Heats of Combustion and Free Energies of Seven Organic Compounds Containing Nitrogen",
    year = "1936",
    journal = "Journal of the American Chemical Society",
    url = "https://doi.org/10.1021/ja01300a066",
    doi = "10.1021/ja01300a066",
    number = "9",
    pages = "1728-1733",
    volume = "58"
}

@article{doi101021j150422a011,
    author = "Huffman, H. M.",
    title = "Thermal Data. XV. The heats of combustion and free energies of some compounds containing the peptide bond",
    year = "1942",
    journal = "The Journal of Physical Chemistry",
    url = "https://www.semanticscholar.org/paper/cf2a64db7d39d95627f749e8041b73a81b8adb35",
    doi = "10.1021/J150422A011",
    is_oa = "true",
    number = "8",
    pages = "885-891",
    semanticscholar_citation_count = "16",
    semanticscholar_id = "cf2a64db7d39d95627f749e8041b73a81b8adb35",
    volume = "46"
}

@article{huffman1942thermal,
    author = "Huffman, Hugh M.",
    title = "Thermal Data. XV. The heats of combustion and free energies of some compounds containing the peptide bond",
    year = "1942",
    journal = "The Journal of Physical Chemistry",
    url = "https://doi.org/10.1021/j150422a011",
    doi = "10.1021/j150422a011",
    number = "8",
    pages = "885-891",
    volume = "46"
}

@article{huffman1942thermal1,
    author = "Huffman, H. M",
    title = "Thermal data XV. The heats of combustion and free energies of some compounds containing the peptide bond",
    year = "1942",
    journal = "Journal of Physical Chemistry, v. 46, p. 885-891",
    note = "talkorigins\_source = {true}; raw\_reference = {Huffman, H. M., 1942, Thermal data XV. The heats of combustion and free energies of some compounds containing the peptide bond: Journal of Physical Chemistry, v. 46, p. 885-891.}"
}

@article{garrison1962radiation,
    author = "Garrison, Warren M. and Weeks, Boyd M.",
    title = "Radiation Chemistry of Compounds Containing the Peptide Bond",
    year = "1962",
    journal = "Radiation Research",
    url = "https://doi.org/10.2307/3571097",
    doi = "10.2307/3571097",
    number = "3",
    pages = "341",
    volume = "17"
}

@article{amador1979bond,
    author = "Amador, Alberto",
    title = "Bond free energies",
    year = "1979",
    journal = "Journal of Chemical Education",
    url = "https://doi.org/10.1021/ed056p453",
    doi = "10.1021/ed056p453",
    number = "7",
    pages = "453",
    volume = "56"
}

@article{konieczny1981cheminform,
    author = "KONIECZNY, M. and SOSNOVSKY, G.",
    title = "ChemInform Abstract: CHEMISTRY OF ORGANOPHOSPHORUS COMPOUNDS CONTAINING THE PEROXIDE BOND",
    year = "1981",
    journal = "Chemischer Informationsdienst",
    url = "https://doi.org/10.1002/chin.198134353",
    doi = "10.1002/chin.198134353",
    number = "34",
    volume = "12"
}

@article{konieczny1981chemistry,
    author = "Konieczny, Maria and Sosnovsky, George",
    title = "Chemistry of organophosphorus compounds containing the peroxide bond",
    year = "1981",
    journal = "Chemical Reviews",
    url = "https://doi.org/10.1021/cr00041a003",
    doi = "10.1021/cr00041a003",
    number = "1",
    pages = "49-77",
    volume = "81"
}

@article{badiello1988free,
    author = "Badiello, Roberto",
    title = "FREE RADICAL CHEMISTRY OF SELENIUM CONTAINING COMPOUNDS",
    year = "1988",
    journal = "Phosphorus and Sulfur and the Related Elements",
    url = "https://doi.org/10.1080/03086648808079727",
    doi = "10.1080/03086648808079727",
    number = "3-4",
    pages = "317-325",
    volume = "38"
}

@article{badiello1989cheminform,
    author = "BADIELLO, R.",
    title = "ChemInform Abstract: Free Radical Chemistry of Selenium Containing Compounds.",
    year = "1989",
    journal = "ChemInform",
    url = "https://doi.org/10.1002/chin.198904232",
    doi = "10.1002/chin.198904232",
    number = "4",
    volume = "20"
}

@incollection{sanderson1991bond,
    author = "Sanderson, R.T.",
    title = "BOND ENERGIES IN ORGANOMETALLIC COMPOUNDS",
    year = "1991",
    booktitle = "Polar Covalence",
    url = "https://doi.org/10.1016/b978-0-12-618080-0.50014-6",
    doi = "10.1016/b978-0-12-618080-0.50014-6",
    pages = "129-136"
}

@article{basch1996bond,
    author = "Basch, Harold",
    title = "Bond dissociation energies in organometallic compounds",
    year = "1996",
    journal = "Inorganica Chimica Acta",
    url = "https://doi.org/10.1016/s0020-1693(96)05326-1",
    doi = "10.1016/s0020-1693(96)05326-1",
    number = "1-2",
    pages = "265-279",
    volume = "252"
}

Abstract Amine-containing compounds (primary/NH2, secondary/NH and heterocyclic –NH) -are principal nitrogenated species in biomass. Amine radical (NH2) emerge as an important intermediate in the initial stages of biomass combustion and pyrolysis. A detail understanding of the nitrogen conversion chemistry necessitates acquiring accurate reaction rate constants for reactions of NH2 radicals with amine-bearing molecules. With the absence of relevant kinetic parameters, pertinent kinetic model on oxidation of surrogate biomass compounds often utilize values extracted from analogous reactions with OH and CH3 radicals. Herein, we report comprehensive kinetic parameters for H abstraction by NH2 radicals from various C/H sites in seventeen amine model compounds, comprising primary/secondary alkyl and aromatic amines. Fitted activation energies were found to linearly correlate with N–H bond dissociation enthalpies via Evans–Polanyi plots. In primary C2-C4 alkylamines and in diethylamine, abstraction from the α C–H site (gem to the amine group) largely dominates that from the NH2 group. Abstraction from NH and methyl sites in dimethylamine entails comparable importance. A vinylic CH2 group does not alter kinetics of abstraction for unsaturated amines when contrasted with primary amines. Reaction rate constants for H abstraction from heterocyclic-NH structures follow the order carbazole > indole > pyrrole, reflecting corresponding BDHs values for their N–H bonds. Updating kinetic models on combustion of small amines structures, with the newly calculated reaction rate constants, slightly improves their predictive performance toward the yields of NH2/NH3.

@article{doi101016jfuel2020120076,
    author = "Rawadieh, Saleh E. and Altarawneh, M. and Altarawneh, I. and Shiroudi, A. and El‐Nahas, A.",
    title = "Exploring reactions of amines-model compounds with NH2: In relevance to nitrogen conversion chemistry in biomass",
    year = "2021",
    journal = "Fuel",
    abstract = "Abstract Amine-containing compounds (primary/NH2, secondary/NH and heterocyclic –NH) -are principal nitrogenated species in biomass. Amine radical (NH2) emerge as an important intermediate in the initial stages of biomass combustion and pyrolysis. A detail understanding of the nitrogen conversion chemistry necessitates acquiring accurate reaction rate constants for reactions of NH2 radicals with amine-bearing molecules. With the absence of relevant kinetic parameters, pertinent kinetic model on oxidation of surrogate biomass compounds often utilize values extracted from analogous reactions with OH and CH3 radicals. Herein, we report comprehensive kinetic parameters for H abstraction by NH2 radicals from various C/H sites in seventeen amine model compounds, comprising primary/secondary alkyl and aromatic amines. Fitted activation energies were found to linearly correlate with N–H bond dissociation enthalpies via Evans–Polanyi plots. In primary C2-C4 alkylamines and in diethylamine, abstraction from the α C–H site (gem to the amine group) largely dominates that from the NH2 group. Abstraction from NH and methyl sites in dimethylamine entails comparable importance. A vinylic CH2 group does not alter kinetics of abstraction for unsaturated amines when contrasted with primary amines. Reaction rate constants for H abstraction from heterocyclic-NH structures follow the order carbazole > indole > pyrrole, reflecting corresponding BDHs values for their N–H bonds. Updating kinetic models on combustion of small amines structures, with the newly calculated reaction rate constants, slightly improves their predictive performance toward the yields of NH2/NH3.",
    url = "https://www.semanticscholar.org/paper/1ed346e6d20669a7dbd8841b7373bfe45cf01a0c",
    doi = "10.1016/J.FUEL.2020.120076",
    is_oa = "true",
    pages = "120076",
    semanticscholar_citation_count = "22",
    semanticscholar_id = "1ed346e6d20669a7dbd8841b7373bfe45cf01a0c",
    volume = "291"
}

A study on the synthesis of black powder (La2NiO4) material using the solution combustion synthesis method at a variation of synthesis temperature of 60, 70, and 80°C was carried out. It produces a mass of black powder of 2 grams by four times of synthesis process. Then, material characterization was performed on the black powder samples obtained by using X-ray Diffraction (XRD) to determine the phases formed, Scanning Electron Microscopy - Energy Dispersive X-ray Spectroscopy (SEM-EDS) to determine the morphology and analyze the composition elemental on the microscale and Fourier Transform Infra-Red (FTIR) to determine chemical bonds. From the whole black powder sample, XRD analysis showed the phases of Dilantanum Nickel Tetraoxide (La2NiO4), Nickel Oxide (NiO), Lanthanum Oxide (La2O3), and Lanthanum Oxide Ht x-form (La2O3 Ht (x-form)). In addition, it was seen from the visible compositions of the phases that the NiO phase looks more dominant and the variation of the synthesis temperature shows that the La2O3 phase was increasing. This was supported by the EDS analysis, which showed that the EDS spectrum contains elements La, Ni, and O where the element O indicates that oxidation occurs in the elements Ni and La. On the other hand, the SEM analysis results confirm that the black powder sample contains the elements La and Ni, based on the high and low electron images contained in the morphology of the black powder sample. In addition, it was also known that the particles in the black powder sample were micron size and had porous morphology. This occurs due to rapid thermal decomposition events and excessive gas development. In addition, FTIR analysis showed that the O-H bond had been reduced and there are still C-O and C-H bonds indicating the presence of organic elements possessed by glycine.

@article{doi1014421biomedich202110293103,
    author = "Hidayanti, F. and Lestari, K. R. and Sujani, Nano and Raharjo, J.",
    title = "A Physical Chemistry Study of Black Powder Materials by Solution Combustion Synthesis Method",
    year = "2021",
    journal = "Biology, Medicine, \& Natural Product Chemistry",
    abstract = "A study on the synthesis of black powder (La2NiO4) material using the solution combustion synthesis method at a variation of synthesis temperature of 60, 70, and 80°C was carried out. It produces a mass of black powder of 2 grams by four times of synthesis process. Then, material characterization was performed on the black powder samples obtained by using X-ray Diffraction (XRD) to determine the phases formed, Scanning Electron Microscopy - Energy Dispersive X-ray Spectroscopy (SEM-EDS) to determine the morphology and analyze the composition elemental on the microscale and Fourier Transform Infra-Red (FTIR) to determine chemical bonds. From the whole black powder sample, XRD analysis showed the phases of Dilantanum Nickel Tetraoxide (La2NiO4), Nickel Oxide (NiO), Lanthanum Oxide (La2O3), and Lanthanum Oxide Ht x-form (La2O3 Ht (x-form)). In addition, it was seen from the visible compositions of the phases that the NiO phase looks more dominant and the variation of the synthesis temperature shows that the La2O3 phase was increasing. This was supported by the EDS analysis, which showed that the EDS spectrum contains elements La, Ni, and O where the element O indicates that oxidation occurs in the elements Ni and La. On the other hand, the SEM analysis results confirm that the black powder sample contains the elements La and Ni, based on the high and low electron images contained in the morphology of the black powder sample. In addition, it was also known that the particles in the black powder sample were micron size and had porous morphology. This occurs due to rapid thermal decomposition events and excessive gas development. In addition, FTIR analysis showed that the O-H bond had been reduced and there are still C-O and C-H bonds indicating the presence of organic elements possessed by glycine.",
    url = "https://sciencebiology.org/index.php/BIOMEDICH/article/download/157/126",
    doi = "10.14421/BIOMEDICH.2021.102.93-103",
    is_oa = "true",
    number = "2",
    pages = "93-103",
    semanticscholar_citation_count = "5",
    semanticscholar_id = "132e0451f438d85872f8b1299a341f550ec83b4f",
    volume = "10"
}

@article{doi101134s1070363222090274,
    author = "Konstantinova, E. and Nikolaev, P. and Krutova, E. D. and Ptitsyn, D. and Kapustin, I.",
    title = "Physical Chemistry of the Interaction of Cellulose with Lignin during Wood Surface Treatment with a Phosphate Flame Retardant",
    year = "2022",
    journal = "Russian Journal of General Chemistry",
    url = "https://www.semanticscholar.org/paper/5a65d36d40999dcbdc5deaf3c47797f5e43fd0be",
    doi = "10.1134/S1070363222090274",
    is_oa = "true",
    number = "9",
    pages = "1852-1857",
    semanticscholar_id = "5a65d36d40999dcbdc5deaf3c47797f5e43fd0be",
    volume = "92"
}

Coal spontaneous combustion (CSC) is a disaster that seriously threatens safe production in coal mines. Revealing the mechanism of CSC can provide a theoretical basis for its prevention and control. Compared with experimental research is limited by the complexity of coal molecular structure, the quantum chemical calculation method can simplify the complex molecular structure and realize the exploration of the mechanism of CSC from the micro level. In this study, toluene and phenylacetaldehyde were used as model compounds, and the quantum chemical calculation method was adopted. The reaction processes of the methyl and aldehyde groups with oxygen were investigated with the aid of the Gaussian 09 software, using the B3LYP functional and the 6-311 + G(d,p) basis set and including the D3 dispersion correction. On this basis, the generation mechanisms of CO and CO2, two important indicator gases in the process of CSC, were explored. The calculation results show that the Gibbs free energy changes and enthalpy changes in the two reaction systems are both of negative values. Accordingly, it is judged that the reactions belong to spontaneous exothermic reactions. In the reaction processes, the activation energy of CO is less than that of CO2, indicating that CO is formed more easily in the above-two reaction processes. In addition, the variations in concentrations of important oxidation products (CO and CO2) and main active functional groups (such as methyl, carboxyl and carbonyl) with temperature were revealed through a low-temperature oxidation experiment. The experimental results verify the accuracy of the above quantum chemical reaction path. Moreover, it is also found that the generation mechanisms of CO and CO2 in coal samples with different metamorphic degrees are different. To be specific, for low-rank coal (HYH), CO and CO2 mainly come from the oxidation of alkyl side chains; for high-rank coal (CQ), CO is produced by the oxidation of alkyl side chains, and CO2 is attributed to the inherent oxygen-containing structure.

@article{doi103390en15134891,
    author = "Zhang, Lanjun and Han, Yujia and Xu, De-gang and Jiang, Qin and Xin, Haihui and Fu, Chenhui and He, Wenjing",
    title = "Study on the Reaction Path of -CH3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research",
    year = "2022",
    journal = "Energies",
    abstract = "Coal spontaneous combustion (CSC) is a disaster that seriously threatens safe production in coal mines. Revealing the mechanism of CSC can provide a theoretical basis for its prevention and control. Compared with experimental research is limited by the complexity of coal molecular structure, the quantum chemical calculation method can simplify the complex molecular structure and realize the exploration of the mechanism of CSC from the micro level. In this study, toluene and phenylacetaldehyde were used as model compounds, and the quantum chemical calculation method was adopted. The reaction processes of the methyl and aldehyde groups with oxygen were investigated with the aid of the Gaussian 09 software, using the B3LYP functional and the 6-311 + G(d,p) basis set and including the D3 dispersion correction. On this basis, the generation mechanisms of CO and CO2, two important indicator gases in the process of CSC, were explored. The calculation results show that the Gibbs free energy changes and enthalpy changes in the two reaction systems are both of negative values. Accordingly, it is judged that the reactions belong to spontaneous exothermic reactions. In the reaction processes, the activation energy of CO is less than that of CO2, indicating that CO is formed more easily in the above-two reaction processes. In addition, the variations in concentrations of important oxidation products (CO and CO2) and main active functional groups (such as methyl, carboxyl and carbonyl) with temperature were revealed through a low-temperature oxidation experiment. The experimental results verify the accuracy of the above quantum chemical reaction path. Moreover, it is also found that the generation mechanisms of CO and CO2 in coal samples with different metamorphic degrees are different. To be specific, for low-rank coal (HYH), CO and CO2 mainly come from the oxidation of alkyl side chains; for high-rank coal (CQ), CO is produced by the oxidation of alkyl side chains, and CO2 is attributed to the inherent oxygen-containing structure.",
    url = "https://www.mdpi.com/1996-1073/15/13/4891/pdf?version=1656939746",
    doi = "10.3390/en15134891",
    is_oa = "true",
    number = "13",
    pages = "4891",
    semanticscholar_citation_count = "19",
    semanticscholar_id = "b088ea4ebe8c3d7068334541ef3d33d8417ab925",
    volume = "15"
}

An efficient metal‐free approach for site selective C−N coupling reaction of benzo[d]isoxazole and 2H‐chromene derivatives has been designed and developed against AchE. This nitrogen containing organo‐base promoted methodology, which is both practical and environmentally friendly, provides an easy and suitable pathway for synthesizing Benzisoxazole‐Chromene (BC) possessing poly heteroaryl moieties. The synthesized BC derivatives 4 a–n was docked into the active sites of AChE to obtain more perception into the binding modes of the compounds. Out of them, compound 4 a and 4 l displayed potent activity and high selectivity against the AChE inhibition. Final docking results indicates that compound 4 l showed the lowest binding energy of −11.2260 kcal/mol with AChE. The synthesized BC analogs would be potential candidates for promoting suitable studies in medicinal chemistry research.

@article{doi101002cbdv202300573,
    author = "Govada, G. and Reddy, Sabbasani Rajasekhara",
    title = "Synthesis and in Silico Study of Novel Benzisoxazole‐Chromene Derivatives as Potent Inhibitors of Acetylcholinesterase: Metal‐Free Site‐Selective C−N Bond Formation via Aza‐Michael Reaction",
    year = "2023",
    journal = "Chemistry \& Biodiversity",
    abstract = "An efficient metal‐free approach for site selective C−N coupling reaction of benzo[d]isoxazole and 2H‐chromene derivatives has been designed and developed against AchE. This nitrogen containing organo‐base promoted methodology, which is both practical and environmentally friendly, provides an easy and suitable pathway for synthesizing Benzisoxazole‐Chromene (BC) possessing poly heteroaryl moieties. The synthesized BC derivatives 4 a–n was docked into the active sites of AChE to obtain more perception into the binding modes of the compounds. Out of them, compound 4 a and 4 l displayed potent activity and high selectivity against the AChE inhibition. Final docking results indicates that compound 4 l showed the lowest binding energy of −11.2260 kcal/mol with AChE. The synthesized BC analogs would be potential candidates for promoting suitable studies in medicinal chemistry research.",
    url = "https://www.semanticscholar.org/paper/202797b8b282c1a389597523b294f57e76d4504b",
    doi = "10.1002/cbdv.202300573",
    is_oa = "true",
    number = "8",
    semanticscholar_citation_count = "1",
    semanticscholar_id = "202797b8b282c1a389597523b294f57e76d4504b",
    volume = "20"
}

The effect of basicity and content of boron oxide on viscosity, crystallization temperature, phase composition, and structure of the СаО – SiO2 – B2O3 – 12 % Cr2O3 – 3 % Аl2O3 – 8 % МgO fluorine-free slag system in the range of boron oxide content 3 – 6 % and basicity 1.0 – 2.5 is studied by vibrational viscometry, thermodynamic phase composition modeling (HSC Chemistry 6.12 (Outokumpu)), and Raman spectroscopy. It was found that physical properties of the studied slags mainly depend on the balance between the degree of structure polymerization, nature of the bond with it, and phase composition. With a low basicity of 1.0, slags are “long” and an increase in the content of boron oxide from 3 to 6 % makes them more fusible, reducing the crystallization temperature of the slag from 1340 to 1224 °C, and its viscosity from 1.0 – 0.8 to ~0.25 Pa·s at 1600 – 1660 °C, despite the significant complication of the structure, reflected in the growth of the bridging oxygen index BO from 1.10 to 1.49. With an increase in basicity, slags transfer from “long” to “short” and the content of calcium oxide increases, which, being a donor of free oxygen ions (O2–), acts as a modifier of the slag structure. Thus, with a basicity of B = (CaO/SiO2) = 2.5, slags have a simpler structure (BO = 0.50 – 0.53) relative to slags with a basicity of 1.0, while the addition of boron oxide complicates it only slightly (an increase in BO from 0.5 up to 0.53). Increasing the concentration of B2O3 lowers the crystallization temperature from 1674 to 1605 °C and the viscosity from 1.0 to 0.3 Pa·s at 1660 °C as a result of the formation of low-melting compounds (mostly 2CaO·B2O3).

@article{doi10170730368079720234471478,
    author = "Shartdinov, R. and Babenko, A. and Upolovnikova, A. and Smetannikov, A.",
    title = "Physical properties and structure of boron-containing slags during reduction period of AOD process",
    year = "2023",
    journal = "Izvestiya. Ferrous Metallurgy",
    abstract = "The effect of basicity and content of boron oxide on viscosity, crystallization temperature, phase composition, and structure of the СаО – SiO2 – B2O3 – 12 \% Cr2O3 – 3 \% Аl2O3 – 8 \% МgO fluorine-free slag system in the range of boron oxide content 3 – 6 \% and basicity 1.0 – 2.5 is studied by vibrational viscometry, thermodynamic phase composition modeling (HSC Chemistry 6.12 (Outokumpu)), and Raman spectroscopy. It was found that physical properties of the studied slags mainly depend on the balance between the degree of structure polymerization, nature of the bond with it, and phase composition. With a low basicity of 1.0, slags are “long” and an increase in the content of boron oxide from 3 to 6 \% makes them more fusible, reducing the crystallization temperature of the slag from 1340 to 1224 °C, and its viscosity from 1.0 – 0.8 to \textasciitilde 0.25 Pa·s at 1600 – 1660 °C, despite the significant complication of the structure, reflected in the growth of the bridging oxygen index BO from 1.10 to 1.49. With an increase in basicity, slags transfer from “long” to “short” and the content of calcium oxide increases, which, being a donor of free oxygen ions (O2–), acts as a modifier of the slag structure. Thus, with a basicity of B = (CaO/SiO2) = 2.5, slags have a simpler structure (BO = 0.50 – 0.53) relative to slags with a basicity of 1.0, while the addition of boron oxide complicates it only slightly (an increase in BO from 0.5 up to 0.53). Increasing the concentration of B2O3 lowers the crystallization temperature from 1674 to 1605 °C and the viscosity from 1.0 to 0.3 Pa·s at 1660 °C as a result of the formation of low-melting compounds (mostly 2CaO·B2O3).",
    url = "https://fermet.misis.ru/jour/article/download/2585/1838",
    doi = "10.17073/0368-0797-2023-4-471-478",
    is_oa = "true",
    number = "4",
    pages = "471-478",
    semanticscholar_id = "3ff9b71e366477a7b81a01a01df3cf45efcbd0f1",
    volume = "66"
}

The in-depth understanding about the stability of chemical bonds in energetic compounds plays a central role for molecular design and safety-related evaluations. Most energetic compounds contain nitro as explosophores, and nitro cleavage is fundamental for thermal and mechanical stability. However, the quantum chemistry approach to accurately predict energy and temperature properties related to bond stability is challenging, due to the tradeoff between computational costs and deviations. Herein, the bond orders are proposed as accurate and computational-cost efficient descriptors for predicting the chemical bond stability and thermal-resistant properties. The intrinsic bond strength index (IBSI) demonstrates the best prediction for experimental homolytic bond dissociation energies (R2 > 0.996), which is on par with the results from high-precision quantum chemistry methods. The effects from bond connectivity and steric hindrance hierarchy were analyzed to reveal underlying mechanisms. Additionally, the IBSI descriptors are successfully applied to predict the thermal decomposition temperatures of 24 heat-resistant energetic compounds (R2 = 0.995), thus validating the effectiveness for the prediction and interpretation of chemical bond stability in energetic compounds via a physical organic approach. All DFT calculations were performed with Gaussian 09 software. To investigate the dependence of the method on functionals and basis sets, 9 DFT methods were considered (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/def2-TZVP, M062X/6-31G(d,p), M062X/6-311G(d,p), M062X/def2-TZVP, ωB97XD/6-31G(d,p), ωB97XD/6-311G(d,p), and ωB97XD/def2-TZVP). The bond order descriptors LBO and IBSI are obtained through the bond order analysis module in the Multiwfn software.

@article{doi101007s00894024058775,
    author = "Liu, Haitao and Chen, Peng and Huang, Xin and Wei, Xianfeng",
    title = "A physical organic strategy to predict and interpret stabilities of chemical bonds in energetic compounds for the discovery of thermal-resistant properties",
    year = "2024",
    journal = "Journal of Molecular Modeling",
    abstract = "The in-depth understanding about the stability of chemical bonds in energetic compounds plays a central role for molecular design and safety-related evaluations. Most energetic compounds contain nitro as explosophores, and nitro cleavage is fundamental for thermal and mechanical stability. However, the quantum chemistry approach to accurately predict energy and temperature properties related to bond stability is challenging, due to the tradeoff between computational costs and deviations. Herein, the bond orders are proposed as accurate and computational-cost efficient descriptors for predicting the chemical bond stability and thermal-resistant properties. The intrinsic bond strength index (IBSI) demonstrates the best prediction for experimental homolytic bond dissociation energies (R2 > 0.996), which is on par with the results from high-precision quantum chemistry methods. The effects from bond connectivity and steric hindrance hierarchy were analyzed to reveal underlying mechanisms. Additionally, the IBSI descriptors are successfully applied to predict the thermal decomposition temperatures of 24 heat-resistant energetic compounds (R2 = 0.995), thus validating the effectiveness for the prediction and interpretation of chemical bond stability in energetic compounds via a physical organic approach. All DFT calculations were performed with Gaussian 09 software. To investigate the dependence of the method on functionals and basis sets, 9 DFT methods were considered (B3LYP/6-31G(d,p), B3LYP/6-311G(d,p), B3LYP/def2-TZVP, M062X/6-31G(d,p), M062X/6-311G(d,p), M062X/def2-TZVP, ωB97XD/6-31G(d,p), ωB97XD/6-311G(d,p), and ωB97XD/def2-TZVP). The bond order descriptors LBO and IBSI are obtained through the bond order analysis module in the Multiwfn software.",
    url = "https://www.researchsquare.com/article/rs-3807103/latest.pdf",
    doi = "10.1007/s00894-024-05877-5",
    is_oa = "true",
    number = "3",
    semanticscholar_citation_count = "6",
    semanticscholar_id = "adc7634ff4ab4262b9997282b8ac58b355d3a1b1",
    volume = "30"
}

Peroxides are of some importance in a number of industrial areas, as well as in atmospheric and low-temperature combustion chemistries. Although there are some organic peroxides that are powerful explosives, such as hexamethylene triperoxide diamine, their principal use is as initiators in polymerization reactions in the plastics and rubber industries since the O-O bond is easily cleaved to generate two reactive free radicals. This gives rise to concern about safety issues in both the manufacture of and the deployment of these compounds since they are strong oxidizers. A measure of these safety concerns can be achieved by determining the chemical bond energy or bond dissociation energy (BDE) for the following process: R-O-O-R' → RO• + R'O• since those with very weak O-O bonds are most likely to be problematic. We have used the midlevel model chemistry G4 to compute the BDE of a number of organic peroxides ranging from the simplest dialkyl peroxide to diacyl, peroxy ester, and peroxycarbonate peroxides. In addition, we have used much higher levels of theory to benchmark the chemical bond energy of dimethyl peroxide in the expectation that this will anchor all future determinations.

@article{doi101021acsjpca4c04700,
    author = "Würmel, J. and Simmie, J.",
    title = "Chemical Bond Energies of Organic Peroxides: From CH3OOCH3 to High-Molecular-Weight Industrially Significant Compounds.",
    year = "2024",
    journal = "The journal of physical chemistry. A",
    abstract = "Peroxides are of some importance in a number of industrial areas, as well as in atmospheric and low-temperature combustion chemistries. Although there are some organic peroxides that are powerful explosives, such as hexamethylene triperoxide diamine, their principal use is as initiators in polymerization reactions in the plastics and rubber industries since the O-O bond is easily cleaved to generate two reactive free radicals. This gives rise to concern about safety issues in both the manufacture of and the deployment of these compounds since they are strong oxidizers. A measure of these safety concerns can be achieved by determining the chemical bond energy or bond dissociation energy (BDE) for the following process: R-O-O-R' → RO• + R'O• since those with very weak O-O bonds are most likely to be problematic. We have used the midlevel model chemistry G4 to compute the BDE of a number of organic peroxides ranging from the simplest dialkyl peroxide to diacyl, peroxy ester, and peroxycarbonate peroxides. In addition, we have used much higher levels of theory to benchmark the chemical bond energy of dimethyl peroxide in the expectation that this will anchor all future determinations.",
    url = "https://www.semanticscholar.org/paper/4ed02b675798d7ff36e7cae1ac2e42170423dab4",
    doi = "10.1021/acs.jpca.4c04700",
    is_oa = "true",
    number = "40",
    pages = "8672-8678",
    semanticscholar_citation_count = "3",
    semanticscholar_id = "4ed02b675798d7ff36e7cae1ac2e42170423dab4",
    volume = "128"
}