Salai Cheettu Ammal, S. ; Ananthavel, S. P. ; Chandrasekhar, J. ; Venuvanalingam, P. ; Hegde, M. S. (1996) Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study Chemical Physics Letters, 248 (3-4). pp. 153-157. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/000926...
Related URL: http://dx.doi.org/10.1016/0009-2614(95)01324-5
Abstract
The charge-transfer complexes of I2 with the n-donors diethyl ether and diethyl sulfide were studied at the Hartree-Fock and MP2 levels. The structures were fully optimized using the 3-21G(∗) basis set as well as with effective core potentials. The calculations consistently yield a C2v structure for the ether-I2 complex, but an unsymmetrical form for the sulfide-I2 complex. A natural bond orbital analysis and the BSSE-corrected complexation energies reveal stronger interactions in the sulfide complex. The computed orbital energies of the monomers and complexes reproduce the trends in experimentally observed vertical ionization potentials.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 7473 |
| Deposited On: | 25 Oct 2010 11:26 |
| Last Modified: | 30 May 2011 06:14 |
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