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Pure Appl. Chem., 2013, Vol. 85, No. 8, pp. 1711-1713

Published online 2013-07-10


Definition of the halogen bond (IUPAC Recommendations 2013)

Gautam R. Desiraju1, P. Shing Ho2, Lars Kloo3, Anthony C. Legon4, Roberto Marquardt5, Pierangelo Metrangolo6*, Peter Politzer7, Giuseppe Resnati6* and Kari Rissanen8

1 Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India
2 Department of Biochemistry and Molecular Biology, Colorado State University, Fort Collins, CO 80523-1870, USA
3 Department of Chemistry, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden
4 School of Chemistry, University of Bristol, Bristol BS8 1TS, UK
5 Laboratoire de Chimie Quantique, Institut de Chimie, Université de Strasbourg, 4, rue Blaise Pascal - CS90032, 67081 Strasbourg, France
6 Laboratory of Nanostructured Fluorinated Materials (NFMLab), Department of Chemistry, Materials, and Chemical Engineering “Giulio Natta”, Politecnico di Milano, Milano 20131, Italy
7 CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, USA
8 Department of Chemistry, Nanoscience Center, University of Jyväskylä, P.O. Box 35, 40014 JYU, Finland

Abstract: This recommendation proposes a definition for the term “halogen bond”, which designates a specific subset of the inter- and intramolecular interactions involving a halogen atom in a molecular entity.