Theoretical investigation of the reactivity in the C-H bond activation of CH4 by CoS+ in the gas phase

Yang XY; Wang YC; Geng ZY; Liu ZY

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Theoretical investigation of the reactivity in the C-H bond activation of CH4 by CoS+ in the gas phase

机译：气相中CoS +对CH4的C-H键活化反应性的理论研究

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The reaction of CoS+ with CH4 has been studied on both quintet and triplet potential energy surfaces at the UB3LYP/6-311+G* level. All the products are formed in endothermic processes. The lowest energy path involves a formal 1,2-addition of H3C-H across the Co+-S bond to generate a CH3CoSH+ insertion intermediate. This bond activation step involves spill in version from the quintet to the triplet surface en route to the products. The crossing points have been found by means of single-point computations as a function of the structural change along the intrinsic reaction coordinate.

机译：在UB3LYP / 6-311 + G *能级上，在五重态和三重态势能表面上都研究了CoS +与CH4的反应。所有产品都是在吸热过程中形成的。最低的能量路径涉及通过Co + -S键将H3C-H正式加成1,2，以生成CH3CoSH +插入中间体。此键激活步骤涉及从五重体到三重态表面的散布形式，直至产品。已经通过单点计算找到了沿内部反应坐标的结构变化的函数的交叉点。

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《Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical》 |2007年第4期|共7页
作者
Yang XY; Wang YC; Geng ZY; Liu ZY;
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正文语种 eng
中图分类化学;
关键词
DENSITY-FUNCTIONAL THEORY; METHANE; IRON; CONVERSION; MECHANISM; VO2+;

机译：密度泛函理论;甲烷;铁;转化;机理;VO2 +;

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1. Theoretical investigation of the reactivity in the C-H bond activation of CH4 by CoS+ in the gas phase [J] . Yang XY, Wang YC, Geng ZY, Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical . 2007,第4期

机译：气相中CoS +对CH4的C-H键活化反应性的理论研究
2. Theoretical investigation on activation of C-H and C-C bonds of 2-butyne by gas-phase Nb atom [J] . Ma Pan-Pan, Wang Yong-Cheng, Wang Wen-Xue, Computational & theoretical chemistry . 2016,第Null期

机译：Nb原子活化2-丁炔C-H和C-C键的理论研究
3. Comparative insight into electronic properties and reactivities toward C-H bond activation by iron(IV)-nitrido, iron(IV)-oxo, and iron(IV)-sulfido complexes: A theoretical investigation [J] . Tang H., Guan J., Liu H., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2013,第5期

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4. INVESTIGATION OF SUPPORTED CATALYSTS FOR C-H BOND ACTIVATION BY X-RAY SPECTROSCOPIC TECHNIQUES [C] . Andrew Bean Getsoian, Bo Hu, Neil M. Schweitzer ACS National Meeting Exposition . 2014

机译：X射线光谱技术对C-H键活化的负载催化剂的研究
5. Synthesis and reactivity studies of late transition metal complexes relevant to C-H bond activation and functionalization [D] . Hanson, Susan Kloek 2007

机译：与C-H键活化和功能化有关的后期过渡金属配合物的合成和反应性研究
6. Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study [O] . Fang-Ming Li, Hua-Qing Yang, Ting-Yong Ju, 2012

机译：气相Pt原子活化丙烷C-H和C-C键的理论研究
7. Activation of Propane C-H and C-C Bonds by Gas-Phase Pt Atom: A Theoretical Study [O] . Chang-Wei Hu, Xiang-Yuan Li, Ting-Yong Ju, 2012

机译：气相Pt原子活化丙烷C-H和C-C键的理论研究
8. Halomethyl-Metal Compounds. LVII. The Insertion of Phenyl (Bromodichloromethyl)Mercury-Derived Dichlorocarbene into C-H Bonds. Further Studies of the Beta-Metal Activated C-H Insertion Reaction. [R] . Seyferth, D., Cheng, Y. M., Traficante, D. D. 1972

机译：卤甲基金属化合物。 LVII。将苯基（溴二氯甲基）汞衍生的二氯卡宾插入C-H键中。 β-金属活化C-H插入反应的进一步研究。

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Theoretical investigation of the reactivity in the C-H bond activation of CH4 by CoS+ in the gas phase

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