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.
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