alexa Abstract | A density functional theory (DFT) study on the tautomerism of 2-amino-6-methyl pyrimidine-4-one: Solvation effects and NBO analysis

Journal of Chemical and Pharmaceutical Research
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Original Articles Open Access

Abstract

A Density Functional Theory (DFT) study is used to calculate structural data of tautomers of 2-Amino-6-methyl pyrimidine-4-one (AMPO) in the gas phase and selected solvents (benzene (non-polar solvent), tetrahydrofuran (THF) (polar aprotic solvent) and methanol (protic solvent), Dimethyl sulfoxide (DMSO) (polar aprotic solvent) and water (protic solvent)) by using PC model. All tautomers are optimized at the B3LYP/6-31++G(d,p). The results show that the tautomer AMPO1 is more stable than the other tautomers especially in water. In addition, stability of the tautomers in deferent solvents shows interesting results and variation of dipole moments and NBO charges on atoms in the solvents are studied.



Author(s): Majid KhodaeiTehrani Ali Esmaeili and Seyed Hossein Hosseini

Keywords

DFT study, NBO analysis, Pyrimidine, Tautomerism, PC model, 2-amino-6-methyl pyrimidine-4-one

 
Peer Reviewed Journals
 
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
 
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

 
© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version
adwords