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Research Paper | Chemistry | India | Volume 4 Issue 9, September 2015

Semi-Empirical Study of Schiff base Compounds Derived from 4-Dimethylaminoantipyrine

Parmar Anu | Arora Kishor

Abstract: In this study 2, 3-Dimethyl-4-N- [ (-chloro) benzalidene]aminoantipyrine, 2, 3-Dimethyl-4- [ (2-Nitro) benzalidene]aminoantipyrine, 2, 3-Dimethyl-4- [ (4-Hydroxy-3-methoxy) benzalidene]aminoantipyrine Schiff base of 4-Dimethylaminoantipyrine has been subjected to semi-empirical study by using AM1, PM3, MNDO and ZINDO1 quantum chemical methods. we report here computed parameters viz. 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) and normal mode frequency of vibration have been also reported. A good correlation has been observed between different quantum chemical methods.

Keywords: Semi-empirical, AM1, PM3, MNDO, ZINDO1, Normal modes Frequency, correlation

Edition: Volume 4 Issue 9, September 2015,

Pages: 1352 - 1357