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Current Materials Science

Author(s): Obeidullah Khan, Deepak Gupta*, Bharti Garg, Shyamal Kumar Kundu and Ayon Bhattacharjee

DOI: 10.2174/2666145416666230608155528

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Ab-initio Investigation of 5-methoxybenzimidazole Compound

Page: [209 - 218] Pages: 10

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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.

Keywords: 5OB, charge, benzimidazole, DFT, nonlinear, IR spectroscopy.

Graphical Abstract

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