Quantum chemical viz. ab initio or semi-empirical based simulation studies are now prevailing among workers / scientists pursuing their studies in theoretical chemistry. These studies provide better insight for the compounds so far as the studies of their structural orother parameters are concern. Studies involving the packages developed on the basis of ab-initio or semi-empirical methods are proven to be more effective and as a better tool because of number of their advantages. The present communication includes the studies on synthesis or procurement along with the simulation of spectra viz. I.R. of some heterocyclic organic compounds.
3D QSAR viz. 3 descriptor quantitative structure and activity relationship studies for a series of compounds i.e. Schiff base derivatives using their semi-empirical quantum chemical descriptors and their laboratory reported activities against pathogen viz. .Colletotrichumfalcatum (ITCC 6656) have been carried out and reported in the present paper. Graphs between observed and predicted activities, both in the terms of p(MIC)cal and p(MIC) obs. are also being reported on the basis of which this may be concluded that some parameters/descriptors have positive contribution towards the activity. The method has been proved to be useful tool for such type of studies.
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