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Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br⋯Br and type II Br⋯Cl interactions

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Abstract

The crystal structure of 4−bromo−2−chlorobenzoic acid generates an unusual triangular motif consisting of a hitherto uncharacterized Type I Br⋯Br contact along with two Type II Br⋯Cl interactions as edges of the triangle. The nature of such bonding is analyzed based on both experimental and theoretical charge density followed by topological analysis.

An unusual triangular motif consisting of a hitherto uncharacterized Type I Br⋯×Br contact along with two Type II Br⋯Cl interactions as edges of the triangle is seen in the crystal structure of 4−bromo−2−chlorobenzoic acid. The nature of such bonding is analyzed based on both experimental and theoretical charge density followed by topological analysis.

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Acknowledgements

MSP thanks IISc for research associateship and TNG thanks DST for the J. C. Bose National Fellowship.

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Authors and Affiliations

  1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore, 560 012, India

    MYSORE S PAVAN & TAYUR N GURU ROW

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  1. MYSORE S PAVAN
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  2. TAYUR N GURU ROW
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Correspondence to TAYUR N GURU ROW.

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PAVAN, M.S., GURU ROW, T.N. Analysis of an unusual hetero-halogen bonded trimer using charge density analysis: A case of concerted type I Br⋯Br and type II Br⋯Cl interactions. J Chem Sci 128, 1579–1587 (2016). https://doi.org/10.1007/s12039-016-1149-2

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