A study of the effects of solvent on structural and conformational properties of ranitidine tautomer forms by DFT method

被引：10

作者：

Taherpour, Avat Arman ^{[1
,2
]}

Mozafai, Ayoub ^{[1
]}

Ranjbar, Shahram ^{[1
]}

Taban, Sepehr ^{[3
]}

机构：

[1] Razi Univ, Dept Organ Chem, Fac Chem, Kermanshah, Iran

[2] Kermanshah Univ Med Sci, Med Biol Res Ctr, Kermanshah, Iran

[3] Islamic Azad Univ, Arak Branch, Fac Sci, Dept Chem, Arak, Iran

来源：

STRUCTURAL CHEMISTRY | 2015年 / 26卷 / 02期

关键词：

Ranitidine; H2; blockers; Gastro-esophageal reflux disease; Density functional theory; B3LYP/6-31G** method; Solvent effect; Molecular modeling; NONLINEAR-OPTICAL PROPERTIES; AB-INITIO HF; MOLECULAR-STRUCTURE; 1ST-ORDER HYPERPOLARIZABILITIES; SPECTROSCOPIC FTIR; RISK-FACTORS; SUBSTITUENT; MEDICATION; ABSORPTION; CIMETIDINE;

D O I：

10.1007/s11224-014-0510-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Ranitidine is in a class of medications called H2 blockers. It decreases the amount of acid made in the stomach. It is commonly used in treatment of peptic ulcer disease (PUD) and gastro-esophageal reflux disease (GERD). In this study, the ranitidine's tautomers stability, structural data, HOMO, LUMO orbitals (energies and shapes), Delta I center dot (HOMO-LUMO) gaps, UV-visible data and graphs, dipole moments, Mulliken charges, thermodynamic and kinetic stabilities in aqueous media as a biological solvent, and some of the different media (vacuum, H2O, Et-OH and DMSO) were investigated for tautomers of ranitidine by the density functional theory (DFT) B3LYP/6-31G** method.

引用

页码：517 / 529

页数：13

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