Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

被引：12
|
作者：
Ye, Peng [1 ]
Ye, Q. [2 ]
Zhang, Ganbing [1 ]
Cao, Zexing [3 ,4 ]
机构：
[1] Hubei Univ, Coll Chem & Chem Engn, Minist Educ, Key Lab Synth & Applicat Organ Funct Mol, Wuhan 430062, Peoples R China
[2] Natl Univ Singapore, Dept Chem, Singapore 117543, Singapore
[3] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China
[4] Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2011年 / 501卷 / 4-6期
基金：
美国国家科学基金会;
关键词：
EFFECTIVE CORE POTENTIALS; TRANSITION-METAL IONS; H BOND ACTIVATION; ORGANOMETALLIC CHEMISTRY; MOLECULAR CALCULATIONS; BASIS-SETS; REACTIVITY; METHANE; PT(111); ALKANES;
D O I：
10.1016/j.cplett.2010.11.015
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The potential energy surfaces (PESs) and the detailed mechanisms of the reaction of platinum cation with ethane have been investigated by the UB3LYP method. Calculations show that the overall reactions are exothermic by 34.0 and 38.9 kcal/mol for 1,1- and 1,2-elimination of single dihydrogen, respectively, and 3.3 kcal/mol for twofold dihydrogen elimination. Predicted substantial differences in exothermicity and barriers for the rate-determining steps between single and twofold dehydrogenations could justify the conclusions from FTICR-MS experimental studies on the dehydrogenation of C2H6 by Pt+. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：554 / 561
页数：8
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