Stephen, Arputharaj David and Thomas, Reji and Srinivasan, Ponnusamy and Narayayanasamy, Vijayan and Kumaradhas , Poomani (2011) Exploring the bond topological and electrostatic properties of benzimidazole molecule via experimental and theoretical charge density study. Journal of Molecular Structure, 989 (1-3). pp. 122-130. ISSN 0022-2860

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Abstract

The experimental electron density distribution of benzimidazole has been determined from multipole refinement model using accurate high resolution X-ray diffraction intensity data collected at 100 K. The theoretical charge density distribution was calculated from high level Density functional theory calculations, using B3LYP method with the basis set 6-311G**. The bond topological analysis of the experimental electron density shows the difference of charge density distribution between homo and hetero-atomic bonds in the molecule. Further, the difference of molecular charge density between theory and experiment explicitly reveals the influence of crystal field effect in the experimental electron density distribution. The isosurface of molecular electrostatic potential shows the electro positive and negative regions of the molecule. A large negative potential found at the vicinity of nitrogen atom. The bond topological parameters of Nsingle bondH⋯N intermolecular hydrogen bonding interaction confirm the strength of this interaction.

Item Type:	Article
Additional Information:	Copyright for this article belongs to M/s Elsevier B.V.
Uncontrolled Keywords:	X-ray diffraction; Quantum chemical calculations; Charge density analysis; Bond topological properties; Electrostatic properties
Subjects:	Chemistry Chemistry > Physical Chemistry
Divisions:	UNSPECIFIED
Depositing User:	Mr. Abhishek Yadav
Date Deposited:	10 Dec 2012 07:41
Last Modified:	10 Dec 2012 07:41
URI:	http://npl.csircentral.net/id/eprint/897

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