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A theoretical study of the photochemistry of methylcopper hydride: II. Formation and stability of the HCuCH 3 intermediate complex
Author(s) -
Castillo S.,
Poulain E.,
Novaro O.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400851
Subject(s) - photoexcitation , chemistry , dissociation (chemistry) , molecule , hydride , photodissociation , computational chemistry , hydrogen , copper , hydrogen atom , photochemistry , atomic physics , excited state , organic chemistry , physics , alkyl
Using computational SCF and MCSCF followed by extensive variational and perturbational CI calculations, we study the insertion routes of a copper atom into the carbon–hydrogen bond of a methane molecule. Here we show the importance of the initial reaction routes of the interaction for obtaining the final products of maximal probability. Because of the initial conditions of this reaction, our study shows that not all of the HCuCH 3 intermediate complex dissociation channels in Part I can be easily reached. Another important result presented is the nonlinearity of the intermediate product HCuCH 3 . Finally, the results are discussed in light of low temperature matrix photoexcitation experiments and a comparison of this CuCH 4 interaction with previous studies of the activation of the hydrogen molecule by copper is presented.