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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

Authors
  • PAVAN, MYSORE S1
  • GURU ROW, TAYUR N1
  • 1 Indian Institute of Science, Solid State and Structural Chemistry Unit, Bangalore, 560 012, India , Bangalore (India)
Type
Published Article
Journal
Journal of Chemical Sciences
Publisher
Springer India
Publication Date
Sep 28, 2016
Volume
128
Issue
10
Pages
1579–1587
Identifiers
DOI: 10.1007/s12039-016-1149-2
Source
Springer Nature
Keywords
License
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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. Graphical AbstractAn 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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