Theoretical study of the mechanism for C-H bond activation in spin-forbidden reaction between Ti<

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：hantao2007

【摘要】

：

The mechanism of the spin-forbidden reaction Ti+(4F, 3d24s1) + C2H4 → TiC2H2+ (2A2) + H2 on both doublet and quartet potential energy surfaces has been investi

【出处】

：

中国科学：化学英文版

【发表日期】

：

2009年3期

【关键词】

：

Ti+(4F) and C2H4 spin-forbidden REACTION MECHANISM spin-orbit coupling (SOC) con

【基金项目】

：

Supported by ‘Qinglan’ Talent Engineering Funds by Tianshui Normal University

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The mechanism of the spin-forbidden reaction Ti+(4F, 3d24s1) + C2H4 → TiC2H2+ (2A2) + H2 on both doublet and quartet potential energy surfaces has been investigated at the B3LYP level of theory. Crossing points between the potential energy surfaces and th

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Theoretical study of the mechanism for C-H bond activation in spin-forbidden reaction between Ti<

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