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126 Structure and Bonding 126 Structure and Bonding Series Editor: D. M. P.Mingos Editorial Board: P. Day · X. Duan · T. J. Meyer G.Parkin·H.W.Roesky·J.-P.Sauvage Structure and Bonding Series Editor: D. M. P.Mingos Recently Published and Forthcoming Volumes Halogen Bonding Magnetic Functions Beyond Fundamentals and Applications the Spin-Hamiltonian Volume Editors: Metrangolo, P., Resnati, G. Volume Editor: Mingos, D. M. P. Vol. 126, 2008 Vol. 117, 2005 High Energy Density Materials Intermolecular Forces and Clusters II Volume Editor: Klapötke, T. H. VolumeEditor:Wales,D.J. Vol. 125, 2007 Vol. 116, 2005 Ferro- and Antiferroelectricity Intermolecular Forces and Clusters I Volume Editors: Dalal, N. S., VolumeEditor:Wales,D.J. Bussmann-Holder, A. Vol. 115, 2005 Vol. 124, 2007 Superconductivity in Complex Systems Photofunctional Transition Metal Complexes Volume Editors: Müller, K. A., Volume Editor: V.W.W. Yam Bussmann-Holder, A. Vol. 123, 2007 Vol. 114, 2005 Single-Molecule Magnets Principles and Applications and Related Phenomena of Density Functional Theory Volume Editor: Winpenny, R. in Inorganic Chemistry II Vol. 122, 2006 Volume Editors: Kaltsoyannis, N., McGrady, J. E. Non-Covalent Multi-Porphyrin Assemblies Vol. 113, 2004 Synthesis and Properties Volume Editor: Alessio, E. Principles and Applications Vol. 121, 2006 of Density Functional Theory in Inorganic Chemistry I Recent Developments in Mercury Sience Volume Editors: Volume Editor: Atwood, David A. Kaltsoyannis, N., McGrady, J. E. Vol. 120, 2006 Vol. 112, 2004 Layered Double Hydroxides Supramolecular Assembly Volume Editors: Duan, X., Evans, D. G. via Hydrogen Bonds II Vol. 119, 2005 Volume Editor: Mingos, D. M. P. Vol. 111, 2004 Semiconductor Nanocrystals and Silicate Nanoparticles Applications of Evolutionary Computation Volume Editors: Peng, X., Mingos, D. M. P. in Chemistry Vol. 118, 2005 Volume Editors: Johnston, R. L. Vol. 110, 2004 Halogen Bonding Fundamentals and Applications Volume Editors: P. Metrangolo · G. Resnati With contributions by H.D.Arman·S.Biella·D.W.Bruce·M.Fourmigué·T.W.Hanks A. Karpfen · J. K. Kochi · A. C. Legon · P. Metrangolo W.T. Pennington · T. Pilati · G. Resnati · S. V. Rosokha 123 The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table. It focuses attention on new and developing areas of modern structural and theoretical chemistry such as na- nostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supra- molecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. As a rule, contributions are specially commissioned. The editors and publishers will, however, always be pleased to receive suggestions and supplementary information. Papers are accepted for Structure and Bonding in English. In references Structure and Bonding is abbeviated Struct Bond and is cited as a journal. Springer WWW home page: springer.com Visit the Struct Bond content at springerlink.com Library of Congress Control Number: 2007936637 ISSN 0081-5993 ISBN 978-3-540-74329-3 Springer Berlin Heidelberg New York DOI 10.1007/978-3-540-74330-9 This work is subject to copyright. All rights are reserved, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broad- casting, reproduction on microfilm or in any other way, and storage in data banks. Duplication of this publication or parts thereof is permitted only under the provisions of the German Copyright Law of September 9, 1965, in its current version, and permission for use must always be obtained from Springer. Violations are liable for prosecution under the German Copyright Law. Springer is a part of Springer Science+Business Media springer.com c Springer-Verlag Berlin Heidelberg 2008 The use of registered names, trademarks, etc. in this publication does not imply, even in the absence of a specific statement, that such names are exempt from the relevant protective laws and regulations and therefore free for general use. Cover design: WMXDesign GmbH, Heidelberg Typesetting and Production: LE-TEXJelonek,Schmidt&VöcklerGbR,Leipzig Printed on acid-free paper 02/3180 YL – 5 4 3 2 1 0 Series Editor Prof. D. Michael P. Mingos Principal St. Edmund Hall Oxford OX1 4AR, UK [email protected] Volume Editors Pierangelo Metrangolo Giuseppe Resnati Department of Chemistry, Materials, Department of Chemistry, Materials, Chemical Engineering “Giulio Natta” Chemical Engineering “Giulio Natta” Politecnico di Milano Politecnico di Milano Via Mancinelli 7 Via Mancinelli 7 20131 Milano, Italy 20131 Milano, Italy [email protected] [email protected] Editorial Board Prof. Peter Day Prof. Gerard Parkin Director and Fullerian Professor Department of Chemistry (Box 3115) of Chemistry Columbia University The Royal Institution of Great Britain 3000 Broadway 21 Albermarle Street New York, New York 10027, USA London W1X 4BS, UK [email protected] [email protected] Prof. Herbert W. Roesky Prof. Xue Duan Institut for Anorganic Chemistry Director University of Göttingen State Key Laboratory Tammannstr. 4 of Chemical Resource Engineering 37077 Göttingen, Germany Beijing University of Chemical Technology [email protected] 15 Bei San Huan Dong Lu Beijing 100029, P.R. China Prof. Jean-Pierre Sauvage [email protected] Faculté de Chimie Prof. Thomas J. Meyer Laboratoires de Chimie Organo-Minérale Department of Chemistry Université Louis Pasteur Campus Box 3290 4, rue Blaise Pascal Venable and Kenan Laboratories 67070 Strasbourg Cedex, France The University of North Carolina [email protected] and Chapel Hill Chapel Hill, NC 27599-3290, USA [email protected] Structure and Bonding Also Available Electronically For all customers who have a standing order to Structure and Bonding, we offer the electronic version via SpringerLink free of charge. Please contact your librarian who can receive a password or free access to the full articles by registering at: springerlink.com If you do not have a subscription, you can still view the tables of contents of the volumes and the abstract of each article by going to the SpringerLink Home- page, clicking on “Browse by Online Libraries”, then “Chemical Sciences”, and finally choose Structure and Bonding. You will find information about the – Editorial Board –AimsandScope – Instructions for Authors –SampleContribution at springer.com using the search function. Preface Halogen atoms in organic compounds can typically be found at the periphery of molecules. For this reason, they are ideally positioned to be involved in intermolecular interactions. Indeed, halogen atoms are frequently involved in a wide variety of non-covalent interactions which can be remarkably different regarding their energetic and geometric features. Theoretical studies predict thattheelectrondensitydistributionaroundhalogenatomsformsanellipsoid elongated in the direction perpendicular to the covalent bond axis. A clear trend of increasing electropositive potential develops along the covalent bond axis upon increasing the polarizability and atomic mass of the halogen. Exper- imental results confirm this anisotropic distribution and prove the amphoteric character of halogens. This can produce interactions in a direction perpendic- ular to the covalent bond axis when the halogen is the electron donor (Lewis base), and along the axis when the halogen is the electron acceptor (Lewis acid). This book focuses on the interactions wherein halogens work as elec- trophilic species and interact with electron rich sites (namely, electronegative partners). Of the numerous non-covalent interactions involving halogens, this particular subset is typically referred to as halogen bonding. The book begins by introducing theoretical calculations on the characteristics of halogen bond- ing (A. Karpfen), then focuses on the adducts wherein the electron donor is a lone pair possessing species (n donor). The complexes formed by halogens and interhalogens in the gas (A. Legon) and solid phase (W. T.Pennington et al.) are presented and the role of halocarbons in halogen bonding-based crystal en- gineeringisdiscussed(P.Metrangolo,G.Resnatietal.).Achapterexploringthe complexes in which halogen atoms interact with π electron donors (J. K. Kochi et al.) concludes the part of the book that deals with the generalities of halogen bonding. In contrast, the last two chapters of this book discuss halogen bonded adducts endowed with useful applicative properties. Among the many novel applications of halogen bonding, liquid crystals (D. Bruce) and conducting or magnetic materials (M. Fourmigue) are discussed as prototypical examples. The findings presented throughout this book consistently converge towards the use of the term halogen bonding, independent of the energy of the interac- tion or its prevailing character, whether electrostatic or charge-transfer. The effectiveness of a scientific concept and the associated terminology often rest X Preface on an optimized balance between generality, resulting in a wide applicability,
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