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Electronic structure and enhanced reactivity of carbon dioxide coordinated with a rhodium(I) complex. An ab initio MO study

✍ Scribed by Sakaki, Shigeyoshi; Aizawa, Tetsuro; Koga, Nobuaki; Morokuma, Keiji; Ohkubo, Katsutoshi


Book ID
126909343
Publisher
American Chemical Society
Year
1989
Tongue
English
Weight
876 KB
Volume
28
Category
Article
ISSN
0020-1669

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Electron donor-acceptor complexes of I2
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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