Electron donor-acceptor complexes of I-2 with diethyl ether and diethyl sulphide. An ab initio MO study
Data(s) |
12/01/1996
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Resumo |
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. |
Formato |
application/pdf |
Identificador |
http://eprints.iisc.ernet.in/37137/1/Electron_donor-acceptor...pdf 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. |
Publicador |
Elsevier science |
Relação |
http://dx.doi.org/10.1016/0009-2614(95)01324-5 http://eprints.iisc.ernet.in/37137/ |
Palavras-Chave | #Solid State & Structural Chemistry Unit |
Tipo |
Journal Article PeerReviewed |