摘要
热力学在《物理化学》中占有很大比重,鉴于有些化合物的生成热难以通过实验测得。本文以苯酚类硝基衍生物及硝基苯为对象,在密度泛函DFT-B3LYP/6-31G水平下利用等键反应法,对14种有实验值生成热的化合物进行了预测,并与实验值进行关联对比,结果表明计算求得的数值与实验值非常接近。
Thermodynamics occupies a large proportion in"Physical Chemistry",in view of the fact that the heat of formation of some compounds is difficult to measure through experiments.The heat of formation for 14 nitro-phenol and nitrobenzene derivatives which have experimental values was calculated systematically by using density functional theory(DFT)at B3LYP/6-31G level by means of designed isodesmic reactions.It is found that the results from isodesmic reactions are similai with the experimental results.
作者
杜洪臣
董希青
潘荣凯
刑仁卫
闫友军
杨永启
王应滨
刘金雨
Du Hongchen;Dong Xiqing;Pan Rongkai;Xing Renwei;Yan Youjun;Yang Yongqi;Wang Yingbin;Liu Jinyu(Weifang University of Science and Technology,Shandong Peninsula Engineering Research Center of Comprehensive Brine Utilization Weifang 262700,China)
出处
《山东化工》
CAS
2020年第21期166-166,168,共2页
Shandong Chemical Industry
基金
潍坊科技学院博士基金(2017BS10)
潍坊科技学院三大平台研究项目(2018LS012)
潍坊市科技发展计划(2019GX078)
浙江省公益性技术应用研究分析测试计划立项项目(2017C37015)。
关键词
生成热
密度泛函
等键反应
heat of formation
density functional theory
isodemic reactions
