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

Autor:	Shahram Ranjbar, Avat Arman Taherpour, Sepehr Taban, Ayoub Mozafai
Rok vydání:	2014
Předmět:	Chemistry Condensed Matter Physics Tautomer digestive system diseases Solvent Ranitidine Atomic orbital Computational chemistry medicine Density functional theory Physical and Theoretical Chemistry Solvent effects HOMO/LUMO Mulliken population analysis medicine.drug
Zdroj:	Structural Chemistry. 26:517-529
ISSN:	1572-9001 1040-0400
DOI:	10.1007/s11224-014-0510-7
Popis:	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), ΔE 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::3990a8a2f01b50f3105ae2b89999f1dc https://doi.org/10.1007/s11224-014-0510-7 Zobrazit plný text záznamu Full text from SpringerLink