Open AccessCharge distributions and chemical effects. XXXI. Molecular energies of ethylenic compounds
Author(s) -
M.-T. Béraldin,
Sándor Fliszár
Publication year - 1983
Publication title -
canadian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.323
H-Index - 68
eISSN - 1480-3291
pISSN - 0008-4042
DOI - 10.1139/v83-035
Subject(s) - chemistry , bond energy , molecule , electron , charge (physics) , computational chemistry , atomic physics , chemical bond , standard enthalpy of formation , thermal , resonance (particle physics) , zero point energy , thermodynamics , quantum mechanics , organic chemistry , physics
The energy formula describing bond contributions in terms of the charges carried by the bond-forming atoms is applied to ethylenic compounds. It is shown in what manner σ and π electrons can be treated within the framework of the bond energy theory giving the atomization energy of the vibrationless molecule at 0 K. Proper consideration of zero-point and thermal vibrational energies leads to standard enthalpies of formation. These calculations, which are carried out on the basis of, 13 C nuclear magnetic resonance spectra, agree with their experimental counterparts, within experimental uncertainties (~0.3 kcal mol −1 average deviation).