Prasad, B. L. V. ; Radhakrishnan, T. P. (1992) Dependence of spin coupling in non-Kekulé molecules on the π-electron network Journal of Physical Chemistry, 96 (23). pp. 9232-9235. ISSN 0022-3654
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Official URL: http://pubs.acs.org/doi/abs/10.1021/j100202a031
Related URL: http://dx.doi.org/10.1021/j100202a031
Abstract
Several specifically chosen non-Kekulé π-electron biradicals are studied using semiempirical AM1/Cl calculation to analyze the dependence of of the sinlget-triple t gap on the topology and π-electron network. A simple algorithm is developed to predict the singlet-triplet gap using spin densities at atomic sites and the π-electron pathways. The significance of this model in experimental studies of the ground-state of non-Kekulé systems and the design of organic ferromagnets in outlined.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 65918 |
| Deposited On: | 19 Oct 2011 14:23 |
| Last Modified: | 19 Oct 2011 14:23 |
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