Theoretical Study on the Potential Energy Surface of Decarbonylation of the Acetaldehyde by Ni~(2+)

机译：Ni〜（2+）乙醛脱羰基化潜在能量表面的理论研究

获取原文

页面导航

摘要
著录项
相似文献
相关主题

摘要

Density functional theory (B3LYP) calculations has been carried out to explore the potential energy surface (PES) associated with the decarbonylation of acetaldehyde by Ni~(+2). The mechanism leading to the loss of CH_4 and CO is analyzed in terms of the topology of PES. The structures and energies of the different stationary points of this PES have been obtained. Our calculations show the reaction of decarbonylation with Ni~(2+) takes place through four steps, that is, encounter complexation, C-C activation, aldehyde H-shift and nonreactive dissociation, in which the H-shift migration process is rate-determining.

机译：已经进行了密度函数理论（B3LYP）计算，以探索与乙醛脱羰基的潜在能量表面（PE）通过Ni〜（+ 2）。在PE的拓扑方面分析了导致CH_4和CO丧失的机制。已经获得了该PE的不同静止点的结构和能量。我们的计算显示脱氧羰基化与Ni〜（2+）的反应通过四个步骤进行，即遇到络合，C-C活化，醛H转移和非反应解离，其中H转移迁移过程是速率确定。

著录项

来源
《International Power, Electronics and Materials Engineering Conference》|2015年||共4页
会议地点
作者
Haixia YANG;
展开▼
作者单位

展开▼
会议组织
原文格式 PDF
正文语种
中图分类 TM-53;
关键词
Density functional theory; Structure; Transition state; C-C activation;

机译：密度函数理论;结构;过渡状态;C-C激活;

相似文献

外文文献
中文文献
专利

1. Reaction of acetaldehyde with Ni+: An extended theoretical study of the decarbonylation mechanism of acetaldehyde by first-row transition metal ions [J] . Chen XF, Guo WY, Zhao LM, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2007,第18期

机译：乙醛与Ni +的反应：第一行过渡金属离子对乙醛脱羰机理的扩展理论研究
2. Theoretical Studies of Metal Ion Selectivity. 2. DFT Calculations of Complexation Energies of Selected Transition Metal Ions (Co~(2+), Ni~(2+), Cu~(2+), Zn~(2+), Cd~(2+), and Hg~(2+)) in Metal-Binding Sites of Metalloproteins [J] . Lubomir Rulisek, Zdenek Havlas The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第15期

机译：金属离子选择性的理论研究。 2.所选过渡金属离子（Co〜（2 +），Ni〜（2 +），Cu〜（2 +），Zn〜（2 +），Cd〜（2+）和Hg的络合能的DFT计算金属蛋白的金属结合位点中的〜（2+））
3. Theoretical Studies of Metal Ion Selectivity. 3. A. A theoretical Design of the Most Specific Combinations of Functional Groups Representing Amino Acid Side Chains for the Selected Metal Ions (Co~(2+), Ni~(2+), Cu~(2+), Zn~(2+), Cd~(2+), and Hg~(2+)) [J] . Lubomir Rulisek, Zdenek Havlas The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2003,第10期

机译：金属离子选择性的理论研究。 3. A.代表所选金属离子（Co〜（2 +），Ni〜（2 +），Cu〜（2 +），Zn〜（）的氨基酸侧链的官能团最特定组合的理论设计2 +），Cd〜（2+）和Hg〜（2+））
4. Theoretical Study on the Potential Energy Surface of Decarbonylation of the Acetaldehyde by Ni~(2+) [C] . Haixia YANG International Power, Electronics and Materials Engineering Conference . 2015

机译：Ni〜（2+）乙醛脱羰基化潜在能量表面的理论研究
5. Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals With Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics [D] . Belisario-Lara, Daniel. 2018

机译：喷射推进剂的热解和分子氧多环芳族基团的氧化：潜在能量表面，机制和动力学的理论研究
6. Entropic and Electrostatic Effects on the Folding Free Energy of a Surface-Attached Biomolecule: An Experimental and Theoretical Study [O] . Herschel M. Watkins, Alexis Vallée-Bélisle, Francesco Ricci, -1

机译：熵和静电影响对表面连接的生物分子的折叠自由能：实验和理论研究
7. Theoretical Study on the Potential Energy Surface of Decarbonylation of the Acetaldehyde by Ni2+ [O] . Haixia Yang 2015

机译：Ni2 +对乙醛脱羰基化潜在能量表面的理论研究
8. Theoretical studies of potential energy surfaces [R] . Harding, L. B. 1996

机译：势能面的理论研究

Theoretical Study on the Potential Energy Surface of Decarbonylation of the Acetaldehyde by Ni~(2+)

摘要

著录项

相似文献

相关主题

期刊订阅