alexa Abstract | Theoretical study of molecular structure, IR and NMR spectra of pyrazolone and its derivatives

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

Structure of pyrazol-5-one , 3-methyl pyrazol-5-one and 1-phenyl-3-methyl pyrazol-5-one and their IR spectra data have been determined by performing DFT molecular orbital calculations at B3LYP/6-31G(d) theory level . The geometry parameters, total energies, HOMO and LUMO orbitals energies, dipole moments and changes on the atoms as well as vibrational frequencies were calculated for the three molecules and the results were compared with the experimental measurements and discussed . The NMR chemical shifts were determined using TNDO/6-31G(d) method . The calculations showed that pyrazol-5-one is aplanar molecule and N-H vibrational frequency is lower than that in succimide . The methyl and phenyl substituents decrease N-H bond vibrational frequency whereas C=O frequency increase by phenyl substituent

To read the full article Peer-reviewed Article PDF image

Author(s): Naji A Abood and Reem A AlShlhai

Keywords

Pyrazolones, structure, IR, NMR, theoretical calculation -DFT., molecular structure

 
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