Quantum-chemical calculations on the mechanisms of reactions of W and W(+) with N(2)O

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Title:	Quantum-chemical calculations on the mechanisms of reactions of W and W(+) with N(2)O
Authors:	Chen, HT (Chen, Hsin-Tsung) Chen, HL (Chen, Hui-Lung) Chang, JG (Chang, Jee-Gong) Ju, SP (Ju, Shin-Pon)
Contributors:	化學系
Keywords:	DENSITY-FUNCTIONAL THERMOCHEMISTRY EXOTHERMIC HOMOLOGOUS REACTIONS TRANSITION-METAL CATIONS GAS-PHASE ACTIVATION BARRIERS OXIDATION REACTIONS BOND ACTIVATION IRON ATOMS KINETICS NO
Date:	2009-03
Issue Date:	2011-12-07 12:00:35 (UTC+8)
Abstract:	The mechanisms of the reaction of W and W(+) with the N(2)O were investigated at the CCSD(T)/[SDD+6-311G(d)]//B3LYP/[SDD+6-31G(d)] level of theory. It was shown that the reaction of W((7)S) + N(2)O((1)Sigma(+)) is a multi-state process, involves several lower-lying electronic states of numerous intermediates and transition states, and leads to oxidation, WOd((3)Sigma) + N(2) ((1)Sigma(+)(g)) with a negligible barrier and/or nitration, WN((4)Sigma) + NO((2)Pi) with a barrier of 6.7 kcal/mol relative to reactants. The reaction of W(+) with N(2)O, resemble its neutral analog, proceeds via the insertion and direct abstraction pathway, leads to oxidation and nitration of the W-center. (C) 2009 Elsevier B. V. All rights reserved.
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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