Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative

Kollur, Shiva Prasad and RP, Renjith and Armakovic, Steven and Armakovic, Sanja and Nayak, Nagaraj (2017) Novel synthetic approach, spectroscopic characterization and theoretical studies on global and local reactive properties of a bibenzimidazolyl derivative. Journal of Molecular Structure, 1147 (5). pp. 121-128. ISSN 0022-2860

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Abstract

Benzimidazole derivatives are of interest because they can exhibit multi-drug like properties and thus finds wide applications in biomedicine. Present work describes a novel route for the synthesis of a benzimidazole derivative, 1,7′-Dimethyl-2′-propyl-1H,3′H-[2,5′]bibenzoimidazolyl (R4) by using dibutyltin dilaurate (DBTDL) as catalyst. The catalyst, DBTDL is commercial and environmentally benign. The molecular structure of R4 was confirmed by FT-IR, 1H, 13C NMR, and mass spectrometry techniques. The detailed reactivity study of R4 encompasses spectroscopic characterization and computational investigations of global and local reactive properties based on the density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations, and molecular dynamics (MD) and molecular docking (MDoc) simulations. Global reactive properties of the title compound have been investigated by the analysis of frontier molecular orbitals. Local reactive properties have been investigated by the analysis of quantum-molecular descriptors such as molecular electrostatic potential (MEP), average local ionization energy (ALIE) surfaces, and Fukui functions. Bond dissociation energies (BDE) have been calculated in order to determine molecule sites that could be sensitive towards the autoxidation mechanism, while the radial distribution functions have been calculated in order to determine atoms with the significant interactions with water molecules.

Item Type: Article
Uncontrolled Keywords: BenzimidazoleDibutyltin dilaurateSpectroscopyDFT studies
Subjects: Departments at MU > Manipal Centre for Natural Sciences
Depositing User: MCNS Editor
Date Deposited: 21 Aug 2017 09:49
Last Modified: 21 Aug 2017 09:49
URI: http://eprints.manipal.edu/id/eprint/149562

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