Premium
Homolytic Bond Dissociation Enthalpies of C–C and C–H Bonds in Highly Crowded Alkanes
Author(s) -
ZHU Chen,
RUI Lei,
FU Yao
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890270
Subject(s) - chemistry , homolysis , oniom , steric effects , bond dissociation energy , dissociation (chemistry) , bond length , computational chemistry , molecular geometry , organic chemistry , molecule , radical
The homolytic C–C and C–H bond dissociation enthalpyies (BDE) of highly crowded alkanes were calculated by using an ONIOM‐G3B3 method. Geometric parameters such as bond length, bond angle and molecular volume were carefully investigated, as most of the acyclic alkanes in this study were not yet synthesized. These parameters reflect the influence of steric effect on BDE. Good correlations were found between the rapid decrease of BDE and the increase of molecular volumes. The correlations can be applied to the prediction of the possible existence of many highly strained compounds.