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This book presents theoretical studies of electronic structure, optical and spectroscopic properties of a number of compounds such as porphyrins, fullerenes and heteroatomic single-wall nanotubes. The book presents new, faster calculation methods for application in quantum-chemical theory of electronic structures. It addresses issues of practical importance such as the development of materials for photosensitizers, organic LEDs and solar cells.
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Carbon Nanostructures For further volumes: http://www.springer.com/series/8633 Oleksandr Loboda Quantum-Chemical Studies on Porphyrins, Fullerenes and Carbon Nanostructures 123 Oleksandr Loboda Institute of Colloid and Water Chemistry Kiev Ukraine ISSN 2191-3005 ISBN 978-3-642-31844-3 DOI 10.1007/978-3-642-31845-0 ISSN 2191-3013 (electronic) ISBN 978-3-642-31845-0 (eBook) Springer Heidelberg New York Dordrecht London Library of Congress Control Number: 2012943354 Springer-Verlag Berlin Heidelberg 2013 This work is subject to copyright. All rights are reserved by the Publisher, whether the whole or part of the material is concerned, specifically the rights of translation, reprinting, reuse of illustrations, recitation, broadcasting, reproduction on microfilms or in any other physical way, and transmission or information storage and retrieval, electronic adaptation, computer software, or by similar or dissimilar methodology now known or hereafter developed. Exempted from this legal reservation are brief excerpts in connection with reviews or scholarly analysis or material supplied specifically for the purpose of being entered and executed on a computer system, for exclusive use by the purchaser of the work. Duplication of this publication or parts thereof is permitted only under the provisions of the Copyright Law of the Publisher’s location, in its current version, and permission for use must always be obtained from Springer. Permissions for use may be obtained through RightsLink at the Copyright Clearance Center. Violations are liable to prosecution under the respective Copyright Law. The use of general descriptive names, registered names, trademarks, service marks, 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. While the advice and information in this book are believed to be true and accurate at the date of publication, neither the authors nor the editors nor the publisher can accept any legal responsibility for any errors or omissions that may be made. The publisher makes no warranty, express or implied, with respect to the material contained herein. Printed on acid-free paper Springer is part of Springer Science+Business Media (www.springer.com) Acknowledgments I want to express my sincere gratitude to my collaborators and coauthors Prof. H. Ågren, Prof. V. R. Jensen, Prof. M. G. Papadopoulos, and Prof. Y. Aoki for fruitful collaboration and interesting discussions. I wish to thank my wife Natalia and daughter Alice, my sister’s family, and my parents for their love and support. v Contents 1 Porphyrins. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.1 Triplet State Properties of Free-Base Porphin . . . . . . . . . . 1.1.1 Method of Calculations . . . . . . . . . . . . . . . . . . . . 1.1.2 Singlet–Singlet Absorption . . . . . . . . . . . . . . . . . . 1.1.3 Prediction of Phosphorescence Radiative Lifetimes . 1.1.4 Fine and Hyperfine Structure of the 13 B2u State . . . 1.1.5 Solvent Effects on the Hyperfine Coupling . . . . . . 1.1.6 Discussion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1.1.7 Conclusions . . . . . . . . . . . . . . . . . . .