Yadav, Veejendrak K. ; Yadav, Arpita ; Poirier, Raymond A. (1989) Some periodic trends in organic compounds containing O, S, Se,and Te: an ab initio study Journal of Molecular Structure: Theochem, 186 . pp. 101-116. 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(89)87042-3
Abstract
Calculated geometries, ionization energies, dipole moments and net atomic charges are compared for a series of organic compounds: CH3XH, H2C=X, (CH3)2C=X, (CH3)2X, C≡X, and chalcophenes, containing group-VI elements (X=O, S, Se, Te). All calculations are performed using the standard 3-21G basis set. The results indicate that when comparing properties of compounds containing O, S, Se or Te, the standard 3-21G basis set for group-VI elements should include a d polarization function on S.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 58217 |
| Deposited On: | 31 Aug 2011 06:50 |
| Last Modified: | 31 Aug 2011 06:50 |
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