Theoretical analysis of high-pressure effects on conformational equilibria

被引：2

作者：

Spooner, Jacob ^{[1
]}

Wiebe, Heather ^{[1
]}

Louwerse, Miranda ^{[2
]}

Reader, Brandon ^{[2
]}

Weinberg, Noham ^{[1
,2
]}

机构：

[1] Simon Fraser Univ, Dept Chem, Burnaby, BC V5A 1S6, Canada

[2] Univ Fraser Valley, Dept Chem, Abbotsford, BC V2S 7M8, Canada

来源：

CANADIAN JOURNAL OF CHEMISTRY | 2018年 / 96卷 / 02期

基金：

加拿大自然科学与工程研究理事会;

关键词：

activation volume; reaction volume; volume profile; pressure-controlled molecular systems; molecular rotors; UNIDIRECTIONAL ROTARY MOTION; DRIVEN MOLECULAR MOTORS; TRANSITION-STATE; CHEMICAL-REACTIONS; REACTION VOLUMES; ROTATIONAL ISOMERS; NOBEL-PRIZE; ACTIVATION; DYNAMICS; KINETICS;

D O I：

10.1139/cjc-2017-0411

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Along with temperature, pressure is the most important physical parameter determining the thermodynamic properties and reactivity of chemical systems. In this work, we discuss the effects of high pressure on conformational properties of organic molecules and propose an approach toward calculation of conformational volume changes based on molecular dynamics simulations. The results agree well with the experimental data. Furthermore, we demonstrate that pressure can be used as an instrument for fine-tuning of molecular conformations and to propel a properly constructed molecular rotor possessing a suitable combination of energy and volume profiles.

引用

页码：178 / 189

页数：12

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