|
WebCite - Details |
||
|
Title: |
Bond lengths and bond orders in benzenoid hydrocarbons and related systems: a comparison of valence bond and molecular orbital treatments |
|
| Author: | R.
Kiralj, B. Kojic-Prodic, S. Nikolic, N. Trinajstic
|
|
| Journal: | Journal
of Molecular Structure: THEOCHEM , 427 , 25-37 , 1998
|
|
| Category: | C
D
|
|
| Synopsis: | Structural
data in the CSD have been used in an investigation of the relationship
between bond length and bond order for C-C, C-N and C-O bonds in benzenoid
hydrocarbons, azabenzenoids and picrate-like structures using Valence Bond
(VB) and molecular orbital (MO) calculations in regression analyses. The
VB method is shown to offer a good description of bond length and a novel
bond length-bond order relationship is proposed. MO calculations also perform
well on the experimental data set and, whilst experimental bond lengths
are shown to cluster due to their dependence on Pauling pi bond orders,
the same clustering trend is not observed in MO calculations.
|
|
| Url: | URL
|
|
   |
||