High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy
The standard enthalpy of formation is an important predictor of the reaction heat of a chemical reaction. In this work, a high-precision method was developed to calculate accurate standard enthalpies of formation for polycyclic aromatic hydrocarbons based on the general connectivity based hierarchy...
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| Published in | Frontiers of chemical science and engineering Vol. 16; no. 12; pp. 1743 - 1750 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
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Beijing
Higher Education Press
01.12.2022
Springer Nature B.V |
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| Abstract | The standard enthalpy of formation is an important predictor of the reaction heat of a chemical reaction. In this work, a high-precision method was developed to calculate accurate standard enthalpies of formation for polycyclic aromatic hydrocarbons based on the general connectivity based hierarchy (CBH) with the discrete correction of atomization energy. Through a comparison with available experimental findings and other high-precision computational results, it was found that the present method can give a good description of enthalpy of formation for polycyclic aromatic hydrocarbons. Since CBH schemes can broaden the scope of application, this method can be used to investigate the energetic properties of larger polycyclic aromatic hydrocarbons to achieve a high-precision calculation at the CCSD(T)/CBS level. In addition, the energetic properties of CBH fragments can be accurately calculated and integrated into a database for future use, which will increase computational efficiency. We hope this work can give new insights into the energetic properties of larger systems. |
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| AbstractList | The standard enthalpy of formation is an important predictor of the reaction heat of a chemical reaction. In this work, a high-precision method was developed to calculate accurate standard enthalpies of formation for polycyclic aromatic hydrocarbons based on the general connectivity based hierarchy (CBH) with the discrete correction of atomization energy. Through a comparison with available experimental findings and other high-precision computational results, it was found that the present method can give a good description of enthalpy of formation for polycyclic aromatic hydrocarbons. Since CBH schemes can broaden the scope of application, this method can be used to investigate the energetic properties of larger polycyclic aromatic hydrocarbons to achieve a high-precision calculation at the CCSD(T)/CBS level. In addition, the energetic properties of CBH fragments can be accurately calculated and integrated into a database for future use, which will increase computational efficiency. We hope this work can give new insights into the energetic properties of larger systems. |
| Author | Ren, Haisheng Jiang, Rongpei Liu, Lu Xu, Zihan Li, Xiangyuan Xu, Huajie |
| Author_xml | – sequence: 1 givenname: Zihan surname: Xu fullname: Xu, Zihan organization: School of Chemical Engineering, Sichuan University – sequence: 2 givenname: Huajie surname: Xu fullname: Xu, Huajie organization: School of Chemical Engineering, Sichuan University – sequence: 3 givenname: Lu surname: Liu fullname: Liu, Lu organization: School of Chemical Engineering, Sichuan University – sequence: 4 givenname: Rongpei surname: Jiang fullname: Jiang, Rongpei organization: Beijing Institute of Aerospace Testing Technology – sequence: 5 givenname: Haisheng surname: Ren fullname: Ren, Haisheng email: renhs@scu.edu.cn organization: School of Chemical Engineering, Sichuan University, Engineering Research Center of Combustion and Cooling for Aerospace Power Ministry of Education – sequence: 6 givenname: Xiangyuan surname: Li fullname: Li, Xiangyuan organization: School of Chemical Engineering, Sichuan University, Engineering Research Center of Combustion and Cooling for Aerospace Power Ministry of Education |
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| Cites_doi | 10.1007/s11356-021-16692-3 10.1038/s43247-021-00175-x 10.1007/s00214-007-0310-x 10.1007/s11705-020-1932-y 10.1021/acs.jpca.1c05882 10.1063/1.477794 10.1007/s11705-021-2072-8 10.1016/S0009-2614(98)00866-5 10.1063/1.4936568 10.1016/j.cej.2021.131304 10.1021/jp045076m 10.1126/science.aat3417 10.1021/ar500294s 10.1126/science.aau5941 10.1063/1.464913 10.1016/j.jaap.2021.105386 10.1021/acs.jpca.7b03195 10.1016/j.cplett.2013.08.064 10.6028/jres.034.034 10.1063/1.2436888 10.1016/0166-9834(84)80066-4 10.1016/j.cpc.2016.02.013 10.1021/ja00027a005 10.1021/ie00053a010 10.1016/j.combustflame.2020.12.016 10.1021/ja00719a006 10.1021/jo00017a022 10.1063/1.1420703 10.1016/j.fuel.2020.117159 10.1002/aic.690401011 10.1007/s11705-020-2012-z 10.1021/acs.jctc.9b00974 10.1007/s11705-021-2045-y 10.2172/5093919 |
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| Keywords | standard enthalpy of formation connectivity based hierarchy high-precision calculation polycyclic aromatic hydrocarbons |
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| SubjectTerms | Atomizing Chemical reactions Chemistry Chemistry and Materials Science Enthalpy Industrial Chemistry/Chemical Engineering Mathematical analysis Nanotechnology Polycyclic aromatic hydrocarbons Research Article |
| Title | High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy |
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