Crystallization and characterization of pharmacologically important some heterocyclic compounds

Abstract

Heterocyclic compounds are essential to life and they play a vital role in the metabolism of all living cells The derivatives of heterocylic compounds have been frequently found as a key structural unit in synthetic pharmaceuticals and agrochemicals Among the all heterocyclic compounds discovered so far nitrogen containing heterocycles are most important class of compounds in pharmaceutical and agrochemical industries The present research is focused on nitrogen based five membered heterocyclic compounds viz pyrazole pyrrolidine and imidazole derivatives and salts of six membered pyridine derivatives namely nicotinic acid and nicotinamide vitamin B3 The selected compounds were synthesized and successfully crystallized to analyze the molecular structure and other interactions in comparison with its theoretically optimized counterparts Chapter 1 deals with introduction about chemical background of the chosen compounds and the theory of different characterization techniques The pharmacological importance of five membered heterocyclic compounds pyrazole pyrrolidine and imidazole moieties and six membered heterocyclic compound pyridine moiety are also described Apart from the single crystal XRD studies as the molecular structures were optimized for minimum energy conformations using the quantum chemical theory a brief introduction about the Hartree Fock HF and Density Functional Theory DFT methods were discussed with classification of basis sets. newline