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Abstract
Quantum chemical calculations were conducted to study reactions between cationic 3d transition metal hydride and carbon dioxide. The calculated results reveal that there are mainly-two reaction channels, which are to form HCOO− (Path A) and [M(CO)(OH)]+ (Path B), respectively. Path A is always kinetically more favorable than Path B except for Zn. However, only Path A of Sc-Cr could occur under ambient conditions in the gas phase. According to the analyses of charges and spin populations along the reaction pathways, Path A was found to be a hydride transfer mechanism, and Path B is a hydrogen atom transfer mechanism except for Zn, which should be a proton-coupled electron transfer mechanism.
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