| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1235626 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2012 | 14 Pages |
Abstract
⺠The vibrational analysis of 4-actetyl benzonitrile, 4-formyl benzonitrile and 4-hydroxy benzonitrile were performed. ⺠The experimental parameters were compared with DFT-B3LYP calculations. ⺠The effect of -COCH3, -CHO and -OH in the benzonitrile moiety have been analysed. ⺠The kinetic and thermodynamic stability and chemical hardness of the molecules have been determined. ⺠The potential energy profile and the molecular electrostatic potential of the molecules were determined.
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Authors
V. Arjunan, K. Carthigayan, S. Periandy, K. Balamurugan, S. Mohan,