Electron donor-acceptor complexes of I2 with diethyl ether and diethyl sulphide. An ab initio MO study
✍ Scribed by S. Salai Cheettu Ammal; S.P. Ananthavel; J. Chandrasekhar; P. Venuvanalingam; M.S. Hegde
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 308 KB
- Volume
- 248
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The charge-transfer complexes of 12 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-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.