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A theoretical study of C-H bond of CH4 activation catalyzed by VO2+ in gas phase

机译：气相中VO2 +催化CH4活化的C-H键的理论研究

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The mechanism of C-H bond of CH4 activation catalyzed by VO2+((1)A(1)/(3)A') has been investigated by using density functional theory (DFT) at the CCSD/6-311G(2d,p)//B3LYP/6-311G(2d,p) level. According to our calculation results, the four channels have been well-established and the reactivity patterns on the singlet and triplet PESs are almost similar. And the reaction proceeds in three distinct manners yielding the [V(OCH2)(+) + H2O] products, the [V(OH2)(+) + CH2O] products, the [OV(OCH2)(+) + H-2] products and the [VO+ + CH3OH] products. Specially, the crossing points (CPs) between the different PESs have been located by means of the intrinsic reaction coordinate (IRC) approach used by Yoshizawa et al., and corresponding minimum energy crossing points (MECPs) that we obtained by the mathematical algorithm proposed by Harvey et al. has also been employed. In addition, the frontier molecular orbital interaction analysis about (1)TS1, (3)TS1, (1)TS4 and (3)TS4 are used to gain useful information about the C-H bond of CH4 activation by VO2+. (C) 2014 Elsevier By. All rights reserved.
机译：通过使用密度泛函理论（DFT）在CCSD / 6-311G（2d，p）/上研究了VO2 +（（1）A（1）/（3）A'）催化CH4活化的CH键机理。 / B3LYP / 6-311G（2d，p）级别。根据我们的计算结果，已经建立了四个通道，单重态和三重态PES的反应模式几乎相似。反应以三种不同的方式进行，得到[V（OCH2）（+）+ H2O]产物，[V（OH2）（+）+ CH2O]产物，[OV（OCH2）（+）+ H-2 ]产品和[VO + + CH3OH]产品。特别地，不同的PES之间的交叉点（CP）通过Yoshizawa等人使用的内在反应坐标（IRC）方法进行定位，并通过提出的数学算法获得了相应的最小能量交叉点（MECP）。由Harvey等人撰写。也已被雇用。另外，关于（1）TS1，（3）TS1，（1）TS4和（3）TS4的前沿分子轨道相互作用分析被用于获得有关VO2 +激活CH4的C-H键的有用信息。 （C）2014 Elsevier By。版权所有。

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