FT-IR, FT-Raman and UV-Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin.
The vibrational and electronic spectra of 3-cyano-4-methylcoumarin (3C4MC) are reported and discussed. In this work the structural properties, vibrational frequencies and electronic spectra of 3C4MC have been investigated extensively using density functional theory (DFT) employing B3LYP exchange correlation with the normal basis level 6-31G(d,p). NBO and HOMO, LUMO analysis has been carried out. The geometries and normal modes of vibrations obtained from B3LYP calculations are in good agreement with the experimentally observed data.
Molecular Spectroscopy Laboratories, Department of Physics, Andhra University, Visakhapatnam, India.
N
N
Udaya Sri
K
K
Chaitanya
M V S
MV
Prasad
V
V
Veeraiah
A
A
Veeraiah
D000042:Absorption; D003198:Computer Simulation; D003374:Coumarins / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
C578299:3-cyano-4-methylcoumarin; D003374:Coumarins