Structural, Electronic, Vibrational and Pharmacological Investigations of Highly Functionalized Diarylmethane Molecules Using DFT Calculations, Molecular Dynamics and Molecular Docking

Present work describes the UV–Visible and FT-IR spectral behavior of highly functionalized diarylmethanes via theoretical investigations. Analyses both experimental UV data were in good agreement with assigned bands. In addition, calculations pertaining to natural bond orbitals (NBOs) mapped molecular electrostatic potential surface (MEPS) also performed, revealing that strongest hyperconjugative intramolecular interactions involves ? ? ??, LP ?? n??* transitions D A rings. Further, vibrational analysis revealed several characteristic vibrations may be used as a diagnostic tool for other indicated bands related nitrile group occur regions lower than usual, which confirms high conjugation triple aromatic system. Molecular dynamics (MD) docking performed order evaluate such molecules aqueous medium pharmacological potential. Another interesting observation this study is HOMO–LUMO analysis, showed global reactivity values changed according type substituent groups.