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On the low-lying states of the copper methylene (CuCH2) complex. a MO CI study

✍ Scribed by J. Planelles; M. Merchán; F. Tomás

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
484 KB
Volume
149
Category
Article
ISSN
0009-2614

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✦ Synopsis

The low-lying states of the experimentally observed copper methylene complex are studied. The MO CI calculations nere carried out by the multireference CIPSI algorithm using suitably localized MOs. Qualitative arguments lead us to consider the "B, (d"'s'; (TX) and 'B, (d'"s'; ox) states of the CuCHz complex. The calculations allow us to conclude that the ground state corresponds to a 'B, (d"; 0%) ionic (dipolar) state, showing a strong Cu-C bond (about 55 kcal mol-'). Consequently, an avoided crossing between the dipolar 'B, (d"; 0%) and a neutral 'B, (dl's'; ox) state along the potential energy curve versus Cu-C distance takes place when electron correlation effects are included. From a catalytic point of view activation of CH, by copper through the avoided crossing is a formal redox process.

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