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Structures and Electronic States of the Electron Donor-Acceptor Complexes NH3-X2 (X = F and Cl): An ab-Initio MO Study

โœ Scribed by Tachikawa, Hiroto; Komatsu, Emiko


Book ID
125989640
Publisher
American Chemical Society
Year
1995
Tongue
English
Weight
461 KB
Volume
34
Category
Article
ISSN
0020-1669

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Electron donor-acceptor complexes of I2
โœ S. Salai Cheettu Ammal; S.P. Ananthavel; J. Chandrasekhar; P. Venuvanalingam; M. ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 308 KB

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