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Experimental validation of bifurcated hydrogen bond of 2,5-lutidinium bromanilate and its charge density distribution

Niranjana Devi Rajendran, Natarajan Mookan, Israel Samuel, and Sarath Babu Mookan

Department of Physics, The American College, Madurai, India

 

E-mail: natarajanmkudu@mail.zjxu.edu.cn

Received: 18 December 2019  Accepted: 14 February 2020

Abstract:

2,5-Lutidinium bromanilate is a molecular complex that consists of bromanilic acid and 2,5-lutidine in which hydrogen-bonding interactions occur between them, producing a charge-assisted bifurcated N–H…O hydrogen bond. Bond characteristics are determined from the experimental charge density distribution of the molecular complex using the Hansen–Coppens model. The electron density, topological properties, electrostatic potential and atomic charges of the molecule have been investigated to better understand the atomic, molecular and electronic properties in a detailed manner. The electronic nature of the significantly important charge-assisted bifurcated hydrogen bond has been analyzed with the help of topological properties.

Graphic Abstract:

Keywords: Charge density; Topological properties; Bifurcated hydrogen bond; Hirshfeld surface analysis; Electrostatic potential

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-020-01107-3

 

Chemical Papers 74 (8) 2689–2699 (2020)

Tuesday, April 16, 2024

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