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For graduate and upper-class undergraduate students, chemists from the US, Europe, and Japan discuss the challenges in reliable modeling in organometallic chemistry and strategies for addressing those challenges. They explain techniques and survey applications in catalysis, medicine, organic synthesis, actinide chemistry, and other fields. Their topics include a recipe for an organometallic force field, quantitative considerations of steric effects through hybrid quantum mechanics or molecular mechanics methods, titanium chemistry, spin-forbidden reactions in transition metal chemistry, and main group half-sandwich and full-sandwich metallocenes.
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ISBN: 0-8247-0478-9 This book is printed on acid-free paper. Headquarters Marcel Dekker, Inc. 270 Madison Avenue, New York, NY 10016 tel: 212-696-9000; fax: 212-685-4540 Eastern Hemisphere Distribution Marcel Dekker AG Hutgasse 4, Postfach 812, CH-4001 Basel, Switzerland tel: 41-61-261-8482; fax: 41-61-261-8896 World Wide Web http:/ /www.dekker.com The publisher offers discounts on this book when ordered in bulk quantities. For more information, write to Special Sales/Professional Marketing at the headquarters address above. Copyright 2001 by Marcel Dekker, Inc. All Rights Reserved. Neither this book nor any part may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopying, microfilming, and recording, or by any information storage and retrieval system, without permission in writing from the publisher. Current printing (last digit): 10 9 8 7 6 5 4 3 2 1 PRINTED IN THE UNITED STATES OF AMERICA Preface This book is intended to fill a gap in the literature by covering a broad range of topics in computational organometallic chemistry. Two objectives were foremost in putting together this volume. First, pedagogical aspects are emphasized throughout. The