Vibrational spectra of 2 (3H) benzofuranone studied by Raman,IR spectroscopy and AM1 semiempirical molecular orbital calculations |
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Authors: | Pandey V K Singh V B Rai Amareshwer K Asthana B P Rai S B Rai D K |
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Institution: | Department of Physics, Udai Pratap Autonomous College, Varanasi 221002, India. |
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Abstract: | 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. |
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