Open AccessFT-IR, FT-Raman, NMR Spectroscopic and DFT Quantum Chemical Investigations of 6-Methylcoumarin
Author(s) -
R. Kanimozhi,
V. Arjunan
Publication year - 2021
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.2021.23147
Subject(s) - chemistry , homo/lumo , molecular orbital , electrophile , computational chemistry , raman spectroscopy , reactivity (psychology) , carbon 13 nmr , natural bond orbital , hydrogen bond , resonance (particle physics) , molecular geometry , molecule , density functional theory , stereochemistry , atomic physics , organic chemistry , medicine , physics , alternative medicine , pathology , optics , catalysis
The structural geometry, electronic and reactivity characteristics, vibrational assignments and thefundamental modes of 6-methylcoumarin have been carried out. The effect of methyl group on thepyrone skeletal vibrations was also discussed. The experimental vibrational frequencies were comparedwith the wavenumbers obtained theoretically from the B3LYP method employing the high level6-311++G** and cc-pVTZ basis sets. Frontier molecular orbital (FMO) energy and the LUMO-HOMOenergy gap was measured. The atomic charges and the bond properties were examined by naturalbond orbital analysis. The hydrogen and carbon environment were examined by NMR spectra. Thenuclophilic, electrophilic and free radical attacking sites of 6-methylcoumarin were also analyzed.