Radhakrishnan, T. P. (1993) Semi-empirical theoretical study of the ground state spin of a series of non-alternant non-Kekulé molecules Chemical Physics Letters, 207 (1). pp. 15-18. 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(93)85003-7
Abstract
The ground state spins of an interesting class of non-Kekulé molecules are predicted to be different from that obtained using simple Hückel molecular orbital theory and Hund's rule. These predictions based on a general rule proposed recently are verified using semi-empirical AM1/CI calculations. These molecules are of potential use in developing a new class of magnetic polymers.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 78127 |
| Deposited On: | 17 Jan 2012 11:44 |
| Last Modified: | 17 Jan 2012 11:44 |
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