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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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|
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