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

Journal of Chemical Sciences

MYSORE S PAVAN¹  TAYUR N GURU ROW¹ 

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关键词: Halogen bond;    electron density analysis;    multipole refinement;    intermolecular interaction.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 chargedensity followed by topological analysis.

【 授权许可】

Unknown