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Title: Semiempirical molecular orbital calculation on aminobenzimidazoles
Authors: Benera, P K
Mishra, H P
Issue Date: May-1993
Publisher: NISCAIR-CSIR, India
Abstract: Semiempirical SCF-MO methods like Pariser-Parr-Pople and CNDO/S have been employed to calculate the excited singlet state charge densities, dipole moments and transition energies in aminobenzimidazoles. The calculated transition frequencies match with the experimental values reasonably well. Predictions made regarding the change in acidity or basicity of the nitrogen centres, have been correlated with experimental observations. The change in dipole moment upon excitation shows a mixed trend.
Page(s): 418-420
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.32A(05) [May 1993]

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