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Theoretical energies of representative carbon–carbon bonds
Author(s) -
Barone Vincenzo,
Fliszár Sándor
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550605
Subject(s) - cyclopropane , acetylene , chemistry , benzene , ethylene , computational chemistry , carbon fibers , basis set , bond energy , carbon–carbon bond , molecule , organic chemistry , materials science , density functional theory , ring (chemistry) , composite number , composite material , catalysis
A bond‐energy formula deduced by means of the Hellmann–Feynman theorem is applied to selected simple hydrocarbons. The required potentials at the nuclei are calculated with the help of large basis‐set expansions including polarization functions. The carbon–carbon bond energy of ethane is evaluated at ∼ 70 kcal mol −1 . The CC bond energies of ethane, ethylene, acetylene, benzene, and cyclopropane are approximately in a ratio of 1: 2.0: 3.0: 1.65 1.0. Limitations and possible improvements in future applications of this energy formula are discussed. © 1995 John Wiley & Sons, Inc.