Vibrational and structural observations upon 3-((1H-benzo[d]imidazol-1-yl)methyl)naphthalen-2-ol from spectral and DFT computing approaches

An aggregate of experimental and computational study on synthesis, molecular structure, vibrational, electronic, nuclear magnetic resonance spectra, electronic structure, NLO activity and thermochemical characterization has been investigated for 3-((1H-benzo[d]imidazol-1-yl)methyl) naphthalen-2-ol (BDMN). The perspective on structural analysis includes the examination of equilibrium geometry, Natural Bond Orbital analysis (NBO), molecular electrostatic potential (MEP) analysis and frontier molecular orbital calculation. Similarly the following spectral analysis such as vibrational (FT-IR and FT-Raman), electronic (UV–Vis) and NMR (1H and 13C) has been interpreted. The FT-IR, FT-Raman spectrum were recorded in the frequency range of 4000–400 cm−1 and 4000–50 cm−1 respectively. A complete potential energy distribution (PED) was achieved to interpret the normal modes by comparing the experimental and theoretical spectral data. The simulation of NMR spectrum was performed using GIAO strategy. The NLO activity of BDMN has been calibrated using hyperpolarizability. In addition, various thermodynamic entities were predicted against different temperatures. The entire computation was executed using appropriate model chemistries such as B3LYP/Sadlej pVTZ, B3LYP/6-311G(d,p) and PBEPBE (TDDFT)/6-311G(d,p) for the respective properties. The overall hand-in-hand analysis by using both theoretical and experimental calculation on BDMN provides interesting observations and inferences. [Display omitted] •The FTIR and FT–Raman spectra of 3-((1H-benzo[d]imidazol-1-yl)methyl) naphthalen-2-ol were recorded for the first time.•The vibrational frequencies were calculated by DFT method and discussed.•NMR and UV–Vis spectra were also recorded and compared with calculated ones.•Hyperpolarizability of 3-((1H-benzo[d]imidazol-1-yl)methyl) naphthalen-2-ol were calculated to determine the NLO property.•Different basis sets were used to determine the different properties of 3-((1H-benzo[d]imidazol-1-yl)methyl) naphthalen-2-ol.