Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene

doi:10.7503/cjcu20120015

Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (10): 2303.doi: 10.7503/cjcu20120015

• Physical Chemistry • Previous Articles Next Articles

Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene

LIU Nan-Nan, DING Yi-Hong

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2012-01-06 Online:2012-10-10 Published:2012-09-12
Contact: Yi-hong Ding E-mail:yhdd@jlu.edu.cn

Abstract

Abstract:

We investigated the reaction mechanism of producing(η⁵-C₅H₅)₂Ru from(η⁵-C₅H₇)₂Ru by theoretical calculations using density functional theory (DFT) method at the M06-2X/def2-TZVPP//B3LYP/def2-TZVPP+ZPE level. Firstly, a η⁵-C₅H₇ of (η⁵-C₅H₇)₂Ru undergoes the cyclization by the carbon-carbon bond formation and produces (η³-C₅H₇)Ru(η⁵-C₅H₇), then, after the two steps of hydrogen migration, dehydrogenation occurs and produces (η⁵-C₅H₅)Ru(η⁵-C₅H₇). Subsequently, the other η⁵-C₅H₇ repeats the cyclization, hydrogen migration and dehydrogenation. Finally, the (η⁵-C₅H₅)₂Ru is obtained.

Key words: Open metallocene, Cyclization, Reaction mechanism, Density functional theory

CLC Number:

O641

TrendMD:

LIU Nan-Nan, DING Yi-Hong. Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene[J]. Chem. J. Chinese Universities, 2012, 33(10): 2303.

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Theoretical Studies on the Reaction Mechanism of the Cyclization and Dehydrogenation of Open Metallocene

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