Brakaspathy, R. ; Singh, Surjit (1988) Studies on self-association of nitromethane using a CNDO/force method Journal of Molecular Structure: Theochem, 164 (3-4). pp. 319-324. ISSN 0166-1280
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/016612...
Related URL: http://dx.doi.org/10.1016/0166-1280(88)80152-0
Abstract
Semi-empirical MO calculations using the CNDO gradient method (CNDO/force method) have been carried out to determine the geometry, stabilization energy and stretching force constants for four dimers of nitromethane: (i) cyclic, (ii) linear, (iii) antiparallel via dipole, and (iv) antiparallel via H bonds. It is found that the cyclic dimer is the most stable, having a stabilization energy of 8.22 kcal mol-1. The effects of association on the stretching force constants of nitromethane are compared with the experimental observations made earlier.
| Item Type: | Article |
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| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 39164 |
| Deposited On: | 09 May 2011 08:52 |
| Last Modified: | 09 May 2011 08:52 |
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