biostudies-literatureCao CTNatural Science Foundation of Hunan ProvinceNational Natural Science Foundation of China19304-19311https://www.ebi.ac.uk/biostudies/studies/S-EPMC7409257biostudies-literatureUnknown5(30)The C-X bonds of organic compounds between group X and a saturated or unsaturated carbon atom differ in bond energy. To identify the causes of variation is of great significance in terms of bond nature understanding and bond energy estimation. In this paper, the electronegativity χ[X] of group X was calculated by the "valence electron equalized electronegativity" method. Then, χ[X] and the electronic effect constant of the substituent were taken as variables to establish equations for quantitative correlation between C(sp3)-X and C(sp2)-X for the calculation of C-X bond energies. The aim is make comparison between substituted methane, Me-X, and substituted benzene, Ph-X, as well as that between Me-X and substituted ethylene, C2H3-X. We conducted calculation over 40 compounds that contain dACS omegaRelationship Investigation between C(sp2)-X and C(sp3)-X Bond Energies Based on Substituted Benzene and Methane.PMC7409257216720582020JJ51552020JJ6013Fang ZChen MAu CCao CCao CTfalseRelationship Investigation between C(sp2)-X and C(sp3)-X Bond Energies Based on Substituted Benzene and Methane.The C-X bonds of organic compounds between group X and a saturated or unsaturated carbon atom differ in bond energy. To identify the causes of variation is of great significance in terms of bond nature understanding and bond energy estimation. In this paper, the electronegativity χ[X] of group X was calculated by the "valence electron equalized electronegativity" method. Then, χ[X] and the electronic effect constant of the substituent were taken as variables to establish equations for quantitative correlation between C(sp3)-X and C(sp2)-X for the calculation of C-X bond energies. The aim is make comparison between substituted methane, Me-X, and substituted benzene, Ph-X, as well as that between Me-X and substituted ethylene, C2H3-X. We conducted calculation over 40 compounds that contain d2020-01-01T00:00:00Z2020 Aug2025-04-04T09:15:57.488Z2025-04-04T09:15:57.488ZS-EPMC74092573277593410.1021/acsomega.0c02964