Hill, J.G., Cooper, D.L. and Karadakov, P.B. (2006) Modern valence-bond-like representations of selected D6h "aromatic" rings. Journal of Physical Chemistry A, 110(25), pp. 7913-7917. (doi: 10.1021/jp057458d)
Full text not currently available from Enlighten.
Abstract
Starting from CASSCF(6,6)/6-31G(d,p) wave functions, we consider different valence-bond (VB)-like interpretations of the π electron systems for various (constrained) “benzene-like” D<sub>6h</sub> rings, exploiting the invariance of the total wave function to arbitrary nonsingular transformations of the active orbitals. Quantities obtained rather directly from the various calculations provide a fairly consistent ordering of the degree of aromaticity: C<sub>6</sub>H<sub>6</sub> B<sub>6</sub> > N<sub>6</sub> > Al<sub>6</sub> ∼ Si<sub>6</sub>H<sub>6</sub> > P<sub>6</sub>. Representations based on mutually orthogonal orbitals are found to be somewhat less satisfactory than those that have no such constraints on the overlaps between the active orbitals.
| Item Type: | Articles |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| Glasgow Author(s) Enlighten ID: | Hill, Dr John |
| Authors: | Hill, J.G., Cooper, D.L., and Karadakov, P.B. |
| College/School: | College of Science and Engineering > School of Chemistry |
| Journal Name: | Journal of Physical Chemistry A |
| ISSN: | 1089-5639 |
| Published Online: | 08 June 2006 |
University Staff: Request a correction | Enlighten Editors: Update this record
Deposit and Record Details
Deposit and Record Details