Simulation of Thermophysical Properties of Phenylpropanolamine Drug in Water by Ab Initio and DFT Methods

被引:0
作者
Farhoush Fardad Koohyar
Vu Kiani
Fatemeh Van Tuan
机构
[1] Division of Computational Physics,
[2] Institute for Computational Science,undefined
[3] Ton Duc Thang University,undefined
[4] Faculty of Applied Sciences,undefined
[5] Ton Duc Thang University,undefined
[6] Department of Chemistry,undefined
[7] Faculty of Science,undefined
[8] Ayatollah Amoli Branch,undefined
[9] Islamic Azad University,undefined
[10] Department of Physics,undefined
[11] Ayatollah Amoli Branch,undefined
[12] Islamic Azad University,undefined
来源
Russian Journal of Physical Chemistry A | 2020年 / 94卷
关键词
phenyl propanol amine; acidic dissociation constant; DFT; ab initio; changes in entropy; changes in enthalpy;
D O I
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页码:1173 / 1179
页数:6
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