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Radikal‐Stabilisierungsenergie – das MMEVBH‐Kraftfeld
Author(s) -
Roth Wolfgang R.,
Staemmler Volker,
Neumann Martin,
Schmuck Carsten
Publication year - 1995
Publication title -
liebigs annalen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.825
H-Index - 155
eISSN - 1099-0690
pISSN - 0947-3440
DOI - 10.1002/jlac.1995199506150
Subject(s) - chemistry , radical , conjugated system , delocalized electron , standard enthalpy of formation , dissociation (chemistry) , aromaticity , bond dissociation energy , computational chemistry , electron delocalization , photochemistry , organic chemistry , molecule , polymer
Radical‐Stabilization‐Energy – the MMEVBH Force Field Making use of the VB method of Malrieu et al. [6–10] a force field has been developped, which allows to calculate heats of formation of hydrocarbons (conjugated and non‐conjugated olefins, radicals, and diradicals) with high accuracy. With this method radical stabilization energies (RSE) for a great number of delocalized radicals are calculated and compared with experimental values, derived from shock‐tube measurements of dissociation energies or from rotational barriers of substituted olefins. A detailed analysis of the RSE with respect to structure, substituents, strain, and aromaticity is presented.