Thermodynamics computational simulation of 4-nitrophenylarsonic acid synthesis

LÜ Le; YANG Zuoguo; ZHAO Ying

doi:10.3969/j.issn.0438-1157.2014.09.002

您当前的位置：

首页 >

文章列表页 >

Thermodynamics computational simulation of 4-nitrophenylarsonic acid synthesis

更新时间：2025-12-10

- Thermodynamics computational simulation of 4-nitrophenylarsonic acid synthesis
- CIESC Journal Issue 9, Pages: 3317-3322(2014)
- 作者机构：
  
  华东理工大学化工学院,上海,200237
- 作者简介：
- 基金信息：
- DOI：10.3969/j.issn.0438-1157.2014.09.002
  CLC： Q028.8
- Online First：05 September 2014，
  
  Published：05 September 2014
- 稿件说明：
移动端阅览
LÜ Le, YANG Zuoguo, ZHAO Ying. Thermodynamics computational simulation of 4-nitrophenylarsonic acid synthesis[J]. CIESC Journal, 2014, (9): 3317-3322.
DOI：

LÜ Le, YANG Zuoguo, ZHAO Ying. Thermodynamics computational simulation of 4-nitrophenylarsonic acid synthesis[J]. CIESC Journal, 2014, (9): 3317-3322. DOI： 10.3969/j.issn.0438-1157.2014.09.002.

摘要

采用密度泛函理论中的B3LYP方法，通过计算机模拟，研究了4-硝基苯胂酸合成反应中各物质的结构。在此基础上对反应热力学进行了模拟计算，通过计算，优化了反应物与产物的几何构型与电子分布，并得到了4-硝基苯胂酸合成反应的主副反应焓变、Gibbs自由能变以及反应平衡常数。模拟计算结果表明，主反应的焓变为-15.0 kJ·mol-1，为放热反应，副反应的焓变为10.0 kJ·mol-1，为吸热反应，主反应的标准Gibbs自由能变为39.7 kJ·mol-1，而副反应的Gibbs自由能为45.2 kJ·mol-1，该反应为不可逆反应。4-硝基苯胂酸合成反应的热力学性质的计算为反应工艺条件的控制和热力学研究提供了理论指导。

Abstract

The structures of the reactants and products of synthesis of 4-nitrophenylarsonic acid were studied by using the B3LYP method of density functional theory. Then the structures were optimized by computational analysis. The changes in reaction enthalpy

Gibbs free energy and equilibrium constant for the primary and side reaction were calculated and analyzed with the basic thermodynamic data obtained from vibration frequency analysis. The simulation results show that the primary reaction process is exothermic and irreversible

the enthalpy change is -15.0 kJ·mol-1

the Gibbs free energy change is 39.7 kJ·mol-1. The side reaction process is endothermic and irreversible

the enthalpy change is 10.0 kJ·mol-1

the Gibbs free energy change is 45.2 kJ·mol-1. The computational studies on thermodynamics of 4-nitrophenylarsonic acid synthesis can provide the theoretical guidance to the reaction process condition control.

关键词

Keywords

references

Views

359

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Theoretical study on the mechanism of hydrolysis/alcoholysis/ammonolysis of butanediol terephthalate dimer

Development and applications of reaction density functional theory

Thermodynamic study of germanium-impurity competitive deposition in GeCl4-MxCly-H2 system

Thermodynamic performance of tower-type solar-assisted supercritical compression CO2 energy storage system

Identification of gas-liquid two-phase flow patterns in a riser based on recursive characteristics and CNN

Related Author

LUO Xiaosong

HUANG Jinbao

ZHOU Mei

MU Xin

XU Weiwei

WU Lei

Peng XIE

Xiaofei XU

Related Institution

School of Physics and Mechatronic Engineering, Guizhou Minzu University

State Key Laboratory of Chemical Engineering, East China University of Science and Technology

Guangxi Key Laboratory of Petrochemical Resource Processing and Process Intensification Technology, School of Chemistry and Chemical Engineering, Guangxi University

School of Mechatronics Engineering, Guizhou Minzu University

State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization, School of Metallurgical and Energy Engineering, Kunming University of Science and Technology

⁰