Abstract
The solvent effects, spectroscopic, wavefunction reactivity analysis and molecular dynamics simulation of a biologically active azatricycloderivative is reported. Vibrational spectra are discussed in detail. The solvation energy values are lowest and highest for chloroform and DMSO and chemical descriptors show variations in solvent phases. The thermochemical quantities are increasing as the dielectric constant of solvents increases. Strong steric effect is seen at the center of six member and pyrazine rings. SASA values changed very little in all of the complexes according to MD simulations.
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