Computational study of electronic excitations properties in solvents, molecular interaction energies, topological and biological properties of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate

Abstract

The current study emphasis on the structural characterization, solvation effects on electronic, thermodynamical properties and biological studies of Ethyl 6-bromoimidazo[1,2-a]pyridine-2-carboxylate (E6BP2C) employing DFT technique. Utilising 6–311++G(d,p) source set in DFT/B3LYP method, optimization of the structure & geometrical parameters were acquired. The resulting augmented geometrical factors are then utilized with an appropriate scaling factor to scale the probable vibrational wavenumbers. The MEP map disclosed the locations of electrophilic & nucleophilic regions. To describe the chemical reactivity, FMOs and Fukui function assessments have both been used. Multiwave function has been utilized to investigate topological analysis (ELF, LOL & RDG) and electron - hole dispersal for the excited states has also been pondered. The absorption of maximum wavelengths has been estimated with a variety of solvents utilizing the TD-DFT method and a virtual UV–Visible spectrum. Additionally, the chemical's optical and stability properties were ascertained using computational NBO and NLO investigations. 1.8765E-30 and 1.2688E-29 correspondingly are the 1st order hyperpolarizability values for gas and water phases. Thermodynamic parameters have also been calculated for variable solvents. ADMET along with drug likeness were used to determine the biologic characteristics.