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Theoretical investigation on activation of C-H and C-C bonds of 2-butyne by gas-phase Nb atom

机译：Nb原子活化2-丁炔C-H和C-C键的理论研究

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The spin-forbidden reaction mechanism of 2-butyne catalyzed by Nb atom has been systematically investigated on different potential energy surfaces (PESs) at the B3LYP level. Besides, spin inversion between surfaces of quartet and doublet states has been discussed by means of spin orbit coupling (SOC) calculations. The result indicates that there is a minimal energy crossing point (MECP) of two adiabatic surfaces in the process of the first C-H bond activation. The values of P-1(ISC) and P-2(ISC) at MECP1 are 0.06 and 0.11, respectively. High probabilities near the crossing seam indicate that the reacting system will change its spin multiplicities from the quartet state to the doublet state. Finally, four H-2 elimination pathways and one CH4 elimination pathway have been found, and the concerted H-2-elimination, which leads to Nb(H2CCCCH2) + H-2, is the most favorable pathway. (C) 2016 Elsevier B.V. All rights reserved.
机译：在B3LYP能级的不同势能面（PESs）上，系统地研究了Nb原子催化的2-丁炔自旋禁止反应机理。此外，已经通过自旋轨道耦合（SOC）计算讨论了四重态和双重态之间的自旋反转。结果表明，在第一次C-H键活化过程中，两个绝热表面有一个最小的能量交叉点（MECP）。 MECP1的P-1（ISC）和P-2（ISC）值分别为0.06和0.11。交叉接缝附近的高概率表明，反应系统会将其自旋多重性从四重态变为双重态。最后，找到了四个H-2消除途径和一个CH4消除途径，导致Nb（H2CCCCH2）+ H-2的协同H-2-消除是最有利的途径。 （C）2016 Elsevier B.V.保留所有权利。

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