Models, Mysteries and Magic of Molecules
Molecular behaviour, which is no less than magical, holds the key to the understanding, not only of chemistry, but of all biology and of life itself. It is a mystery why molecular behaviour should remain poorly understood and why the authoritative theorie
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Models, Mysteries and Magic of Molecules Edited by
Jan C.A. Boeyens University of Pretoria, South Africa
and
J.F. Ogilvie Universidad de Costa Rica, Costa Rica
A C.I.P. Catalogue record for this book is available from the Library of Congress.
ISBN 978-1-4020-5940-7 (HB) ISBN 978-1-4020-5941-4 (e-book) Published by Springer, P.O. Box 17, 3300 AA Dordrecht, The Netherlands. www.springer.com
Printed on acid-free paper
All Rights Reserved © 2008 Springer No part of this work may be reproduced, stored in a retrieval system, or transmitted in any form or by any means, electronic, mechanical, photocopying, microfilming, recording or otherwise, without written permission from the publisher, with the exception of any material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work.
TABLE OF CONTENTS
Preface
ix
List of Contributors
xiii
A. METHODS 1.
2.
3.
4.
5.
Raman Spectroscopy: The Biomolecular Detection of Life in Extreme Environments Howell G.M. Edwards and Michael D. Hargreaves
1
X-ray Diffraction of Photolytically Induced Molecular Species in Single Crystals Jacqueline M. Cole
29
Molecular Conformation and Crystal Lattice Energy Factors in Conformational Polymorphs Ashwini Nangia
63
How Guests Settle and Plan their Escape Route in a Crystal: Structural Metrics of Solvation and Desolvation for Inorganic Diols Alessia Bacchi Structural Determination of Unstable Species Yuji Ohashi
87
109
B. MYSTERIES 6.
Is Polymorphism Caused by Molecular Conformational Changes? Ivan Bernal v
137
vi 7.
8.
9.
10.
TABLE OF CONTENTS
Crystalline Amino Acids: A Link between Chemistry, Materials Science and Biology Elena Boldyreva
167
Unravelling the Chemical Basis of the Bathochromic Shift of the Lobster Carapace Carotenoprotein Crustacyanin John R. Helliwell and Madeleine Helliwell
193
Tiny Structural Features and their Giant Consequences for Properties of Solids Andrzej Katrusiak
209
Polymorphism in Long-chain N-Alkylammonium Halides Gert J. Kruger, Dave G. Billing and Melanie Rademeyer
219
C. MAGIC 11.
Mysterious Crystallography: From Snow Flake to Virus Aloysio Janner
233
12.
Clusters in F-Phase Icosahedral Quasicrystals Zorka Papadopolos, Oliver Gröning and Roland Widmer
255
13.
Protein-Protein Interactions in the Cyanobacterial KaiABC Circadian Clock Martin Egli, Rekha Pattanayek and Sabuj Pattanayek
14.
15.
Protein-Protein Docking Using Three-Dimensional Reduced Representations and Based on a Genetic Algorithm Andy Becue, Nathalie Meurice, Laurence Leherte and Daniel P. Vercauteren Tropolone as Neutral Compound and Ligand in Palladium Complexes Gideon Steyl and Andreas Roodt
283
301
325
D. MODELS 16.
Theoretical and Experimental Models of Molecules Illustrated with Quantum-Chemical Calculations of Electronic Structure of H2 CN2 Isomers J.F. Ogilvie and Feng Wang
341
TABLE OF CONTENTS
17.
18.
19.
20.
Recurrent Complex Modules instead of Molecules in Non-molecular Compounds: Describing a
