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ADVANCES IN MOLECULAR STRUCTURE RESEARCH Volume3 9 1997 This Page Intentionally Left Blank ADVANCES IN MOLECULAR STRUCTURE RESEARCH Editors: M A G D O L N A HARGITTAI Structural Chemistry Research Group Hungarian Academy of Sciences E6tv6s University Budapest, Hungary ISTV,'~N HARGITTAI Budapest Technical University and Hungarian Academy of Sciences Budapest, Hungary , ,, VOLUME3 * 1997 JAI PRESS INC. Greenwich, Connecticut London, England Copyright 91997 by JAI PRESSINC. 55 Old Post Road, No. 2 Greenwich, Connecticut 06836 JAI PRESSLTD. 38 Tavistock Street Covent Garden London WC2E 7PB England All rights reserved. No part of this publication may be reproduced, stored on a retrieval system, or transmitted in any form, or by any means, electronic, mechanical, photocopying, filming, recording, or otherwise, without prior permission in writing from the publisher. ISBN: 0-7623-0208-9 Manufactured in the United States of America CONTENTS LIST OF CONTRIBUTORS PREFACE Magdoina Hargittai and Istvgn Hargittai vii xi DETERMINATION OF RELIABLE STRUCTURES FROM ROTATIONAL CONSTANTS Jean Demaison, Georges Wlodarczak, and Heinz Dieter Rudolph EQUILIBRIUM STRUCTURE AND POTENTIAL FUNCTION" A GOAL TO STRUCTURE DETERMINATION Victor R Spiridonov STRUCTURES AND CONFORMATIONS OF SOME COMPOUNDS CONTAINING C-C, C-N, C-O, N-O, AND O-O SINGLE BONDS" CRITICAL COMPARISON OF EXPERIMENT AND THEORY Hans-Georg Mack and Heinz Oberhammer 53 83 ABSORPTION SPECTRAOF MATRIX-ISOLATED SMALL CARBON MOLECULES Ivo Cermak, Geroid Monninger, and Wolfgang Kr~tschmer SPECIFIC INTERMOLECULAR INTERACTIONS IN ORGANIC CRYSTALS" CONJUGATED HYDROGEN BONDS AND CONTACTS OF BENZENE RINGS Petr M. Zorky and Olga N. Zorkaya 117 147 vi Contents ISOSTRUCTURALITY OF ORGANIC CRYSTALS: A TOOL TO ESTIMATE THE COMPLEMENTARITY OF HOMO- AND HETEROMOLECULAR ASSOCIATES Alajos K~lm~n and L~szl6 P~rk~nyi AROMATIC CHARACTER OF CARBOCYCLIC g-ELECTRON SYSTEMS DEDUCED FROM MOLECULAR GEOMETRY Tadeusz Marek Krygowski and Micha! Cyrahski COMPUTATIONAL STUDIES OF STRUCTURES AND PROPERTIES OF ENERGETIC DIFLUORAMINES Peter Politzer and Pat Lane CHEMICAL PROPERTIES AND STRUCTURES OF BINARY AND TERNARY SE-N AND TE-N SPECIES: APPLICATION OF X-RAY AND AB INITIO METHODS Inis C. Tornieporth-Oetting and Thomas M. Klap6tke SOME RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND THERMOCHEMISTRY Joel F. Liebman and Suzanne W. Slayden INDEX 189 227 269 287 313 339 LIST OF CONTRIBUTORS lvo Cermak Max-Planck Institute for Kernphysik Heidelberg, Germany Micha,l- Cyranski Department of Chemistry University of Warsaw Warsaw, Poland Jean Demaison Laboratoire de Spectroscopie Hertzienne Universit~ de Lille Villeneuve d'Acq, France Alajos K~lm~n Central Research Institute of Chemistry Hungarian Academy of Sciences Budapest, Hungary Thomas M. Klap6tke Institute of Inorganic Chemistry University of Munich Munich, Germany Wolfgang Kratschmer Max-Planck Institute for Kernphysik Heidelberg, Germany Tadeusz Marek Krygowski Department of Chemistry University of Warsaw Warsaw, Poland Pat Lane Department of Chemistry University of New Orleans New Orleans, Louisiana Joel F. Liebman Department of Chemistry and Biochemistry University of Maryland Baltimore County Baltimore, Maryland vii viii LIST OF CONTRIBUTORS Hans-Georg Mack Insti