Abstract
CHEMOMETRICS STUDIES FOR GLOBAL AND LOCAL REACTIVITY DESCRIPTORS OF AMIDE-IMIDOL TAUTOMERS OF LACTAMS BY HF AND DFT METHODS AT DIFFERENT BASIS SETS IN GAS PHASE

Dr. Nambury Surendra Babu, Saidi Mohamedi Katundu and John Joseph Makangara

ABSTRACT

In the present research work we have been calculated global and local DF reactivity descriptors for different ring size lactams tautomers at different basis sets by HF and DFT/B3LYP methods.The global reactivity descriptors such as ionization energy (I), electronaffinity (A) molecular hardness(η) and electrophilicity (ω),were calculated in gas phase. Calculated values lead to the conclusion that Global reactivity trend based on ω, is given by K1B > E2B > K1G > K1D > E1G > K1E > E1D > E1E > E1B > E2D > E2G > E2E and E2B > E1G > E1E > K1B > K1D > E1 > E1B > K1E > K1G > E2G > E2D > E2E for HF and DFT methods at 6-311G++(d,p) respectively.The Chemometricmethods PCA and HCA were employed to find the subset of variables that could correctly classify the compoundsaccording to their reactivity. From the PCA and HCA results in this work, a classification model was built with the aim to be used in the search for lactam tautomers for the reactivity.

Keywords: Lactams, HF and DFT , reactivity descriptors and Principal component analysis and Cluster analysis.


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