Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study

P. K. Chattaraj; B. Maiti

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study

【24h】

Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study

机译：分子与质子之间化学反应中的区域选择性：量子流体密度泛函研究

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Proton-molecule collisions mimicking various chemical reactions are studied within a quantum fluid density functional framework. The regioselectivity of a proton attack is clearly delineated through the dynamic hardness and polarizability profiles. A time-dependent version of the HSAB principle is found to be operative.

机译：在量子流体密度功能框架内研究了模仿各种化学反应的质子-分子碰撞。通过动态硬度和极化率曲线清楚地描述了质子攻击的区域选择性。已发现HSAB原理的与时间有关的版本是有效的。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第4期|共7页
作者
P. K. Chattaraj; B. Maiti;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词

相似文献

外文文献
中文文献
专利

1. Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study [J] . P. K. Chattaraj, B. Maiti The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第4期

机译：分子与质子之间化学反应中的区域选择性：量子流体密度泛函研究
2. Ab initio quantum mechanical calculations of pK_as of isolated molecules and molecules undergoing chemical reactions: pK_a of acetic acid during #alpha#-proton abstraction [J] . Mikael Perakyla Physical chemistry chemical physics: PCCP . 1999,第24期

机译：从头算的量子力学计算孤立的分子和经历化学反应的分子的pK_as：＃α＃-质子抽象过程中乙酸的pK_a
3. Diels-alder reactions of 2-azabutadienes with aldehydes: ab inition and density functional theoretical study of the reaction mechanism, regioselectivity, acid catalysis, and stereoselectivity [J] . Alessandro Venturini, Jesus Joglar, Santos Fustero The Journal of Organic Chemistry . 1997,第12期

机译：2-氮杂丁二烯与醛的狄尔斯-阿尔德反应：反应机理，区域选择性，酸催化作用和立体选择性的阴离子和密度泛函理论研究
4. Quantum chemistry study of chemical functionalization reactions of fullerenes and carbon nanotubes [C] . Richard L. Jaffe, Electrochemical Society Inc. International symposium on recent advances in the chemistry and physics of fullerenes and related materials . 1999

机译：富勒烯和碳纳米管化学官能化反应的量子化学研究
5. The development of an ion-molecule reaction-based mass spectometric method for the identification of protonated monofunctional nitrogen-containing compounds and a study on the chemical reactivity of o-benzyne derivatives by using Fourier transform ion cyclotron resonance mass spectrometry (FT -ICR). [D] . Campbell, Karinna Marie. 2007

机译：基于离子分子反应的质谱法用于质子化单官能含氮化合物鉴定的研究进展，以及通过傅立叶变换离子回旋共振质谱（FT -ICR）研究邻苯并ne衍生物的化学反应性。
6. Specioside (SS) verminoside (VS) (Iridoid glycosides): isolation characterization and comparable quantum chemical studies using density functional theory (DFT) [O] . Monika Saini, Reetu Sangwan, Mohammad Faheem Khan, 2019

机译：Specioside（SS）和Verminoside（VS）（Iridoid糖苷）：使用密度泛函理论（DFT）的分离表征和可比较的量子化学研究
7. Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule used [O] . Govender, Krishna Kuben, Cukrowski, Ignacy 2010

机译：密度泛函理论和基于isodesmic反应的四个逐步质子化常数的预测，作为log KH（n），用于次氮基三乙酸。使用的参考分子的种类和质子化形式的重要性
8. Computational Study of Chemical Reaction Dynamics:Quantum Study of Selected Atom-Diatomic Molecule Reactions Involving Hydrogen,Oxygen,and Nitrogen. [R] . wolken,george jr 1978

机译：化学反应动力学的计算研究：涉及氢，氧和氮的选定原子 - 双原子分子反应的量子研究。

Regioselectivity in the Chemical Reactions between Molecules and Protons: A Quantum Fluid Density Functional Study

摘要

著录项

相似文献

相关主题

期刊订阅