Santhanam, V. ; Singh, Surjit ; Sobhanadri, J. (1983) Conformational analysis of some acrylates using dipole moment calculations by CNDO/force method Tetrahedron, 39 (24). pp. 4183-4187. ISSN 0040-4020
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00404...
Related URL: http://dx.doi.org/10.1016/S0040-4020(01)88638-5
Abstract
CNDO MO calculations are carried out for four acrylates, H2C=C (R1)-COO (R2) with R1=H, Me and R2=Me, Et for dipole moment determination using the Pople-Segal expression. Energy minimization for various conformers in each molecular system was achieved by the gradient method. Dipole moments for comparatively stable conformers of each of the molecules considered are reported. Theoretically calculated energy values are used to arrive at the equilibrium geometry and the corresponding dipole moments are compared with the experimental values in each system considered.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 39169 |
| Deposited On: | 09 May 2011 08:58 |
| Last Modified: | 09 May 2011 08:58 |
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