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Research Paper | Chemistry | India | Volume 4 Issue 10, October 2015

Experimental and Theoretical Vibrational Spectroscopic Study of Schiff base Derived from 4-Amino Antipyrine- A Quantum Chemical Study

Kishor Arora ^[2] | Anu Parmar

Abstract: In the present work Experimental IR Spectral study and theoretical study of three Schiff base organic compounds, 4-N- [Furfuralidene]aminoantipyrine (FAAPy), 4-N- [ (3, 4, 5-Trimethoxy) benzalidene] amino antipyrine (TMBAAPy), 4-N- [Glutaralidene]aminoantipyrine (GAAPy) of 4-Aminoantipyrine has been performed by using semi-empirical methods AM1, PM3, MNDO and ZINDO1 in order to elucidate the correlation coefficient between experimental and theoretical vibration modes. The efficiency of Schiff base compounds relate to some parameters such as Total Energy (TE), Electronic Energy (EE), Core-core Interaction (CCI), Heat of Formation (HF), Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital ( LUMO), Energy gap (EG), Dipole Moment (DM), Zero Point Energy (ZPE) were calculated. All calculations has been performed by considering semi-empirical methods AM1, PM3, MNDO and ZINDO1 using program HYPERCHEM 8.0 version. The calculated results are in agreement with the experimental data on the whole.

Keywords: Vibration Modes, Semi-empirical, AM1, PM3, MNDO, ZINDO1, Correlation

Edition: Volume 4 Issue 10, October 2015,

Pages: 1603 - 1611