Open AccessComparative Studies of Infrared Spectral Simulation of Some Benzoyl Derivatives of N-Heterocyclic Compounds Using Semi-Empirical Methods
Author(s) -
Pradeep Kumar Gupta,
Kishor Arora
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22643
Subject(s) - mndo , chemistry , computational chemistry , ab initio , density functional theory , quantum chemistry , quantum chemical , infrared , infrared spectroscopy , 2 aminopyridine , organic chemistry , molecule , supramolecular chemistry , physics , optics
Simulation studies based on ab initio, semi-empirical or density functional (DFT) calculations arenow becoming common among the researchers who are pursuing their intereset in theoretical chemistry.These studies are based on quantum chemical softwares. These studies provide better insight for thestructural and other parameters of the compounds. The present paper includes the studies on synthesisor procurement along with the simulated IR spectra of some benzoyl derivatives of N-heterocycliccompounds viz. 2-aminopyridine, 4-aminoantipyrine, 2-aminopyrimidine or 3-aminopyridine usingfour different AM1, PM3, MNDO and ZINDO1 semi-empirical methods. Among the methods used forthe study, AM1 method is more reliable and more accurate so far as the prediction of spectral results isconcerned.