Prasad, B. L. V. ; Radhakrishnan, T. P. (1996) Zero field splitting parameters of diradicals and the elusive case of tetramethyleneethane Journal of Molecular Structure (Theochem), 361 (1-3). pp. 175-180. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0166-1280(95)04316-0
Abstract
We show that the semiempirical Austin Model 1/CI method provides good theoretical estimates of the zero field splitting (ZFS) parameters of organic diradicals. The elusive case of the tetramethyleneethane (TME) diradical is analyzed and it is found that the inclusion of sufficient CI leads to a triplet ground state at some twisted geometries. The computed ZFS values of TME at these geometries are compared with experimental data.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 72553 |
| Deposited On: | 29 Nov 2011 04:11 |
| Last Modified: | 29 Nov 2011 04:11 |
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