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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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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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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant Nos. 21903057 and 91841301) and National Science and Technology Major Project (Grant No. 2017-I-0004-004).

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Authors and Affiliations

  1. School of Chemical Engineering, Sichuan University, Chengdu, 610065, China

    Zihan Xu, Huajie Xu, Lu Liu, Haisheng Ren & Xiangyuan Li

  2. Beijing Institute of Aerospace Testing Technology, Beijing, 100074, China

    Rongpei Jiang

  3. Engineering Research Center of Combustion and Cooling for Aerospace Power Ministry of Education, Chengdu, 610065, China

    Haisheng Ren & Xiangyuan Li

Authors
  1. Zihan Xu
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  2. Huajie Xu
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  3. Lu Liu
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Correspondence to Haisheng Ren.

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11705_2022_2184_MOESM1_ESM.pdf

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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Xu, Z., Xu, H., Liu, L. et al. High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy. Front. Chem. Sci. Eng. 16, 1743–1750 (2022). https://doi.org/10.1007/s11705-022-2184-9

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  • DOI: https://doi.org/10.1007/s11705-022-2184-9

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