Yadav, J. S. ; Mishra, P. C. ; Rai, D. K. (1973) CNDO CI study of electronic structure and geometry in ground and excited states. Ortho- and meta- difluorobenzenes Chemical Physics Letters, 19 (3). pp. 445-447. ISSN 0009-2614
Full text not available from this repository.
Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(73)80401-4
Abstract
The modified CNDO/2 method (CNDO/s) has been applied to study the electronic structure and geometry of ortho- and meta-difluorobenzenes in their ground and first excited singlet states. Calculated density matrices have been transformed into σ- and π-bond orders by the technique suggested earlier. Bond lengths have been calculated using the Coulson bond-order---bond-length relationship and the bond angles were assumed to the 120° in both states of these molecules. The calculated rotational constants are in very good agreement with the experimental measurements recently reported by Hartford and Lombardi.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 58798 |
| Deposited On: | 02 Sep 2011 03:06 |
| Last Modified: | 02 Sep 2011 03:06 |
Repository Staff Only: item control page
