Vibrational spectra of 2 (3H) benzofuranone studied by Raman, IR spectroscopy and AM1 semiempirical molecular orbital calculations.
Raman spectra of 2 (3H) benzofuranone have been recorded in the region 400-3200 cm(-1) and the IR spectra have been recorded in the region 200-4000 cm(-1). Vibrational frequencies for the fundamental modes of this bicyclic heteroatomic molecule have also been calculated using Austin method 1 (AM1) semiempirical molecular orbital method. Vibrational assignments have been made for the fundamental modes and the observed combination and overtone bands are also assigned. A splitting in the carbonyl group (C=O stretching) frequency observed at 1640-1660 cm(-1) in both Raman and IR spectra, is explained as Fermi-resonance. Net atomic charges for each atom of this molecule along with its heat of formation were also calculated. It is evident from the calculations that the 2 (3H) benzofuranone is more stable than the 3 (2H) benzofuranone in contrast to earlier estimates.
Pandey
V K
VK
Department of Physics, Udai Pratap Autonomous College, Varanasi 221002, India.
Singh
V B
VB
Rai
Amareshwer K
AK
Asthana
B P
BP
Rai
S B
SB
Rai
D K
DK
D001572:Benzofurans / Q000032:analysis* / Q000737:chemistry*; D001597:Benzylidene Compounds / Q000737:chemistry*; D012984:Software; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
C475670:2(3H)-benzofuranone; D001572:Benzofurans; D001597:Benzylidene Compounds