Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: significantly large correlation effects and characteristic features of the reaction.

Abstract

Oxidative addition of H2 to Ni(PH3)2 was theoretically studied as a prototype of nickel-catalyzed sigma-bond activation reaction, where CASSCF, CASPT2, CCSD(T), broken symmetry (Bs) MP2 to MP4(SDTQ), and DFT methods were employed. The CASPT2 method yields a reliable potential energy curve (PEC) when the active space consists of 10 electrons and 10 orbitals… (More)

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Cite this paper

@article{Ohnishi2007TheoreticalSO, title={Theoretical study of oxidative additions of H2 and MeCN to a nickel(0) complex: significantly large correlation effects and characteristic features of the reaction.}, author={Yu-ya Ohnishi and Yoshihide Nakao and Hirofumi Sato and Shigeyoshi Sakaki}, journal={The journal of physical chemistry. A}, year={2007}, volume={111 32}, pages={7915-24} }