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

In this study, the p K a value of the phenylpropanolamine, dissolved in water, was theoretically calculated at T = 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G( d ) level of theory basis set. Tomasi’s method was used to study on the hydrogen...

Full description

Saved in:
Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2020-06, Vol.94 (6), p.1173-1179
Main Authors: Fardad Koohyar, Kiani, Farhoush, Van Tuan, Vu, Zabihi, Fatemeh
Format: Article
Language:English
Subjects:
Chemical bonds
Chemistry
Chemistry and Materials Science
Dihedral angle
Enthalpy
Hydrogen bonds
Mathematical analysis
Physical Chemistry
Structure of Matter and Quantum Chemistry
Thermophysical models
Thermophysical properties
Water chemistry
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this study, the p K a value of the phenylpropanolamine, dissolved in water, was theoretically calculated at T = 298.15, 303.15, 308.15, 313.15, 318.15, and 323.15 K using ab initio and DFT methods with B3LYP/6-31+G( d ) level of theory basis set. Tomasi’s method was used to study on the hydrogen bonds (IHB,s) between various species of phenylpropanolamine and water molecule. Some structural properties such as total atomic charge, au, the bond lengths between the indicated atoms, d , the angles between the indicated atoms, A , and the dihedral angle between the indicated atoms, D , were calculated for phenylpropanolamine in water at constant temperature. In addition, the changes in entropy (Δ S ) and enthalpy (Δ H ) were obtained for deprotonation process of phenylpropanolamine in water. In this research work, we showed that there is a good agreement between the experimentally determined and theoretically calculated p K a of the phenylpropanolamine, in water, at T = 298.15 K.
ISSN:0036-0244
1531-863X
DOI:10.1134/S003602442006014X