Ray, N. K. ; Narasimhan, P. T. (1966) Molecular orbital study of some heterocycles containing nitrogen and sulphur Theoretical Chemistry Accounts, 5 (5). pp. 401-405. ISSN 1432-881X
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Official URL: http://www.springerlink.com/content/r518531l442150...
Related URL: http://dx.doi.org/10.1007/BF00527042
Abstract
A systematic study of 1, 2, 5-Thiadiazole (I), 2, 1, 3-Benzothiadiazole (II) and the recently synthesised Naphtho[2, 3-c]-1, 2, 5 thiadiazole (III) has been made using the Huckel molecular orbital theory (HMO). Stability and reactivity of these molecules as predicted by HMO calculations are in agreement with experimental observations. For (I) and (II) bond lengths are known and excellent agreement with theory has been shown. Spin densities calculated for the radical anion of (II) are in good agreement with experimental data. Bond lengths in (III) and its reactivity as well as the spin densities for its radical anion are predicted.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Springer-Verlag. |
| ID Code: | 24290 |
| Deposited On: | 29 Nov 2010 09:17 |
| Last Modified: | 09 Jun 2011 11:45 |
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