Investigations of vibrational spectra and bioactivity of ethyl N–[1–(piperidin–1–ylmethyl)benzimidazol–2–yl]carbamate

Abstract

In this work, FT–IR and FT–Raman spectra of Ethyl N–[1–(piperidin–1–ylmethyl) benzimidazol–2–yl]carbamate have been recorded in the regions 4000–400 cm–1 and 3500–50 cm–1 respectively. The molecular structure, geometry optimization, intensities and vibrational wave numbers were obtained by DFT levels of theory B3LYP with 6–311G(d,p) standard basis set. The complete vibrational distributions were performed on the basis of the potential energy distribution (PED) of the vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and scaled values were compared with experimental FT–IR and FT–Raman data. The oscillator strength, wavelength and energy were also calculated by TD DFT method. Molecular electrostatic potential (MESP), total electron density distribution and frontier molecular orbitals (FMOs) are constructed at B3LYP/6311G(d,p) level to understand the electronic properties. The charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESPs. Ethyl N–[1–(piperidin–1–ylmethyl) benzimidazol–2–yl]carbamate was screened for its antifungal activity. Keywords: Ethyl N–[1–(piperidin–1–yl