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

Journal: International Journal of Science and Research (IJSR) (Vol.4, No. 9)

Publication Date:

Authors : ; ;

Page : 1352-1357

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

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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.

Last modified: 2021-06-30 21:53:24