Yadav, J. S. ; Mishra, P. C. ; Rai, D. K. (1975) Approximate SCF CI calculation of excited state geometries of phenol, aniline, para-fluorophenol and para-fluoroaniline Chemical Physics Letters, 31 (1). pp. 129-133. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(75)80075-3
Abstract
The CNDO/s method has been used to study the electronic structure, spectra, geometry and rotational constants in the ground and the first excited singlet states of phenol, aniline, para-fluorophenol and para-fluoroaniline. The ground state geometry has also been studied using CNDO/2 and INDO methods. Calculated bond length changes following the electronic excitation have been compared with experimental results and ambiguities present in the latter have been resolved.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 60406 |
| Deposited On: | 09 Sep 2011 03:44 |
| Last Modified: | 09 Sep 2011 03:44 |
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