Theoretical Studies of the Mechanism and Energetics for the Reactions of Transition Metal Ions with Alkanes──H2 Elimination Mechanism in the Reaction of Ni+(2D) with Propane

Abstract

Abstract: The reaction of Ni⁺ with propane have been studied extensively by using density functional theory,and the detailed information regarding the mechanism and energetics of H₂ elimination on the potential energy surface of [Ni,C₃,H₈]⁺ have been obtained at B3LYP/6-311 + +G(3df/,3pd) level.Both the initial primary or secondary C—H bond activations in propane mediated by Ni⁺ in the reaction of Ni⁺ with propane can result in the H₂ elimination from Ni(C₃H₈)⁺ .Five intermediates, two C—H bond activation transition states and three H-shift transition states are located on this potential energy surface.The heat ofreaction for Ni⁺+C₃H₈→Ni(C₃H₆)⁺+H₂ is calculated to be 142.28 kj/mol.This result is in goodagreement with the experimental finding, a value of 127.85 kJ/mol at 0 K.

Key words: Transition metal ion, Alkanes, Reaction mechanism, Density functional theory

CLC Number:

O641

TrendMD:

ZHANG Dong-Ju, ZHANG Chang-Qiao, LIU Cheng-Bu. Theoretical Studies of the Mechanism and Energetics for the Reactions of Transition Metal Ions with Alkanes──H₂ Elimination Mechanism in the Reaction of Ni⁺(²D) with Propane[J]. Chem. J. Chinese Universities, 2002, 23(5): 876.

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Theoretical Studies of the Mechanism and Energetics for the Reactions of Transition Metal Ions with Alkanes──H₂ Elimination Mechanism in the Reaction of Ni⁺(²D) with Propane

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