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Electron donor-acceptor complexes of I-2 with diethyl ether and diethyl sulphide. An ab initio MO study

Ammal, Salai Cheettu S and Ananthavel, SP and Chandrasekhar, J and Venuvanalingam, P and Hegde, MS (1996) Electron donor-acceptor complexes of I-2 with diethyl ether and diethyl sulphide. An ab initio MO study. In: Chemical Physics Letters, 248 (3-4). pp. 153-157.

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Official URL: http://dx.doi.org/10.1016/0009-2614(95)01324-5

Abstract

The charge-transfer complexes of I-2 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 C-2v structure for the ether-I-2 complex, but an unsymmetrical form for the sulfide-I-2 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: Journal Article
Additional Information: Copyright of this article belongs to Elsevier science.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 28 Apr 2011 06:26
Last Modified: 28 Apr 2011 06:26
URI: http://eprints.iisc.ernet.in/id/eprint/37137

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