Title:Ab-initio Investigation of 5-methoxybenzimidazole Compound
Volume: 18
Issue: 2
Author(s): Obeidullah Khan, Deepak Gupta*, Bharti Garg, Shyamal Kumar Kundu and Ayon Bhattacharjee
Affiliation:
- Physics Division, Department of Basic Science,
School of Basic and Applied Sciences, Galgotias University, Greater Noida, Uttar Pradesh, 203201, India
Keywords:
5OB, charge, benzimidazole, DFT, nonlinear, IR spectroscopy.
Abstract:
Objective: This work aims to provide a detailed analysis of a biomedically
relevant compound with the chemical name 5-methoxybenzimidazole.
Methods: The compound was analyzed for its thermochemical, charge distribution, electrical,
nonlinear optical, atomic force, and atomic orientations. Different ab-initio methods
and their combinations (ONIOM1 and ONIOM2) were used for quantum mechanical
simulations and identification of the compound.
Results: For 5OB, a detailed vibrational analysis of 5OB was performed. The compound
is found to be highly active due to electronegative Nitrogen and the highly resonating
structure of benzimidazole. Its significant optical nonlinearity was proved by
sizeable static hyperpolarizability. From APT analysis, we found that there is a difference
in the results given by ONIOM and DFT while the results shown by the two ONIOM
methods gave almost similar distribution patterns. By performing NLO, ONIOM 2
is found to be better than ONIOM 1.
Conclusion: After the analysis, we found that computationally cheaper ONIOM 2 is
compatible with DFT for the 5OB compound.
