High-precision standard enthalpy of formation for polycyclic aromatic hydrocarbons predicting from general connectivity based hierarchy with discrete correction of atomization energy

• Published in: Frontiers of chemical science and engineering Vol. 16; no. 12; pp. 1743 - 1750
• Main Authors: Xu, Zihan, Xu, Huajie, Liu, Lu, Jiang, Rongpei, Ren, Haisheng, Li, Xiangyuan
• Format: Journal Article
• Language: English
• Published: Beijing Higher Education Press 01.12.2022; Springer Nature B.V
• Subjects: Atomizing; Chemical reactions; Chemistry; Chemistry and Materials Science; Enthalpy; Industrial Chemistry/Chemical Engineering; Mathematical analysis; Nanotechnology; Polycyclic aromatic hydrocarbons; Research Article; standard enthalpy of formation; connectivity based hierarchy; high-precision calculation; polycyclic aromatic hydrocarbons
• ISSN: 2095-0179; 2095-0187
• DOI: 10.1007/s11705-022-2184-9

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.