Molecular Spectroscopy—Experiment and Theory: From Molecules to Functional Materials PDF
Preview Molecular Spectroscopy—Experiment and Theory: From Molecules to Functional Materials
Challenges and Advances in Computational Chemistry and Physics 26 Series Editor: Jerzy Leszczynski Andrzej Koleżyński Editors Magdalena Król Molecular Spectroscopy— Experiment and Theory From Molecules to Functional Materials Challenges and Advances in Computational Chemistry and Physics Volume 26 Series editor Jerzy Leszczynski Department of Chemistry and Biochemistry Jackson State University, Jackson, MS, USA This book series provides reviews on the most recent developments in computa- tional chemistry and physics. It covers both the method developments and their applications. Each volume consists of chapters devoted to the one research area. The series highlights the most notable advances in applications of the computa- tionalmethods.Thevolumesincludenanotechnology,materialsciences,molecular biology, structures and bonding in molecular complexes, and atmospheric chemistry. The authors are recruited from among the most prominent researchers in their research areas. As computational chemistry and physics is one of the most rapidly advancing scientific areas such timely overviews are desired by chemists, physicists, molecular biologists and material scientists. The books are intended for graduate students and researchers. More information about this series at http://www.springer.com/series/6918 ż ń ó Andrzej Kole y ski Magdalena Kr l (cid:129) Editors — Molecular Spectroscopy Experiment and Theory From Molecules to Functional Materials 123 Editors Andrzej Koleżyński MagdalenaKról Faculty of Materials ScienceandCeramics Faculty of Materials ScienceandCeramics AGHUniversityofScienceandTechnology AGHUniversityofScienceandTechnology Kraków,Poland Kraków,Poland ISSN 2542-4491 ISSN 2542-4483 (electronic) ChallengesandAdvances inComputational Chemistry andPhysics ISBN978-3-030-01354-7 ISBN978-3-030-01355-4 (eBook) https://doi.org/10.1007/978-3-030-01355-4 LibraryofCongressControlNumber:2018955928 ©SpringerNatureSwitzerlandAG2019 Thisworkissubjecttocopyright.AllrightsarereservedbythePublisher,whetherthewholeorpart 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 orinformationstorageandretrieval,electronicadaptation,computersoftware,orbysimilarordissimilar methodologynowknownorhereafterdeveloped. The use of general descriptive names, registered names, trademarks, service marks, etc. in this publicationdoesnotimply,evenintheabsenceofaspecificstatement,thatsuchnamesareexemptfrom therelevantprotectivelawsandregulationsandthereforefreeforgeneraluse. The publisher, the authors and the editors are safe to assume that the advice and information in this book are believed to be true and accurate at the date of publication. Neither the publisher nor the authorsortheeditorsgiveawarranty,expressorimplied,withrespecttothematerialcontainedhereinor for any errors or omissions that may have been made. The publisher remains neutral with regard to jurisdictionalclaimsinpublishedmapsandinstitutionalaffiliations. ThisSpringerimprintispublishedbytheregisteredcompanySpringerNatureSwitzerlandAG Theregisteredcompanyaddressis:Gewerbestrasse11,6330Cham,Switzerland Preface The idea of this book originated in some discussions we carried out during one of the conference we had the pleasure to organize, namely XIVth International Conference on Molecular Spectroscopy, Kraków-Białka Tatrzańska, Poland in 2017, which was the last conference in a series. The history of these conferences spans over 20 years. In 1991, Prof. Henryk Ratajczak from Wroclaw University, Poland, the originator of the idea, organized the first one in a series (as a national conferencewithinternationalparticipation)withtheintentiontohavethefollowing ones every two years. Similar conferences devoted to Vibrational Spectroscopy in Materials Science were initiated in 1996 by Prof. Mirosław Handke from AGH University of Science and Technology in Krakow, Poland. For a few years, these conferences were organized independently and in 2009 were merged into a single one, organized every two years, alternately by University of Wrocław and AGH University ofScience andTechnology.The lastconference wasorganizedin2017 inBiałkaTatrzańskaandgatheredabovethree hundredparticipants (almostathird from abroad) and was devoted to practical application of various spectroscopic methodstostudydifferenttypesofmaterialsandshowedthatmodernspectroscopy is an invaluable tool in recent scientific endeavor to understand the structure and properties of various natural and synthetic materials as well as to create new or to modify existing ones in order to obtain better suited (functionalized) materials required by modern industry. Therearealotofbooksdevotedtovariousissuesrelatedtoeitherspectroscopic methods themselves or their use in the characterization of diverse classes of materialsexhibitingoftenverydifferent properties.However,thebookscontaining comprehensive, up-to-date description of theory, experimentation, and simultane- oususeofdifferentspectroscopicmethodstostudythepropertiesofagiventypeof materials,providedbyleadingspecialistsinthefieldforvariousclassesofmaterials are still rare and sought after. This book is intended to provide such comprehensive description of materials characterization by means of a wide spectrum of modern spectroscopic methods and is aimed at scientists interested in theory and practical application of various spectroscopicmethodsintheirwork.Itstartswithashortintroductiontotheoretical v vi Preface foundations and description offundamentals of computational methods commonly used in spectroscopy, followed by a series of chapters presenting the results obtained using various spectroscopy methods combined with theoretical calcula- tions.Consecutivechaptersaredevotedtothestudiesofabroadrangeofmaterials (startingfromorganicmoleculesandbiologicalsystems,throughquantumdotsand nanomaterials, to crystalline and amorphous inorganic solids) using various spec- troscopicmethods,likethemostpopularvibrationalspectroscopy(IRandRaman), Mossbauer spectroscopy, and UV–Vis electron spectroscopy. Kraków, Poland Andrzej Koleżyński Magdalena Król Contents 1 Computational Methods in Spectroscopy . . . . . . . . . . . . . . . . . . . . 1 Andrzej Koleżyński 2 Scaling Procedures in Vibrational Spectroscopy . . . . . . . . . . . . . . . 49 Olga Bąk and Piotr Borowski 3 Quantum Dot and Fullerene with Organic Chromophores as Electron-Donor-Acceptor Systems . . . . . . . . . . . . . . . . . . . . . . . 97 Danuta Wróbel and Bolesław Barszcz 4 Material Analysis Using Raman Spectroscopy . . . . . . . . . . . . . . . . 123 Animesh K. Ojha and H. Michael Heise 5 Ligand-Core NLO-Phores. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 139 Rodolphe Antoine 6 Small and Large Molecules Investigated by Raman Spectroscopy. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 161 Krzysztof Czamara, Ewelina Szafraniec, Ewelina Wiercigroch, Szymon Tott, Grzegorz Zając, Ewa Machalska, Monika Dudek, Dominika Augustynska, Kamilla Malek, Agnieszka Kaczor and Malgorzata Baranska 7 Hydantoins and Mercaptoimidazoles: Vibrational Spectroscopy asaProbeofStructureandReactivityinDifferentEnvironments, from the Isolated Molecule to Polymorphs . . . . . . . . . . . . . . . . . . . 199 Rui Fausto, Gulce O. Ildiz, Elisa M. Brás and Bernardo A. Nogueira 8 Vibrational Spectroscopy in Analysis of Stimuli-Responsive Polymer–Water Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 223 Marcin Kozanecki, Marcin Pastorczak and Krzysztof Halagan 9 Mössbauer Spectroscopy of Magnetoelectric Perovskite Oxides. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 273 Paweł Stoch and Agata Stoch vii viii Contents 10 Vibrational Spectroscopy of Zeolites. . . . . . . . . . . . . . . . . . . . . . . . 301 Magdalena Król, Andrzej Koleżyński, Andrzej Mikuła and Włodzimierz Mozgawa 11 In Situ and Operando Techniques in Catalyst Characterisation and Design . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 333 Przemysław Jodłowski and Joanna Łojewska 12 Application of Spectroscopic Methods in the Studies of Polysiloxanes, Cubic Oligomeric Silsesquioxanes, and Spherosilicates Modified by Organic Functional Groups via Hydrosilylation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 361 Aleksandra Chechelska-Noworyta, Jan Mrówka, Maria Owińska and Magdalena Hasik 13 Spectroscopic Aspects of Polydimethylsiloxane (PDMS) Used for Optical Waveguides. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 401 Dengke Cai and H. Michael Heise 14 The Luminescent Properties of Photonic Glasses and Optical Fibers . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 427 Jacek Zmojda, Marcin Kochanowicz, Piotr Miluski and Dominik Dorosz 15 Spectroscopic Characterization of Silicate Amorphous Materials. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 457 Włodzimierz Mozgawa, Maciej Sitarz and Magdalena Król 16 Spectroscopy in the Analysis of Artworks. . . . . . . . . . . . . . . . . . . . 483 Tomasz Łojewski and Barbara Łydżba-Kopczyńska Index .... .... .... .... .... ..... .... .... .... .... .... ..... .... 519 Contributors Rodolphe Antoine Institut Lumière Matière, UMR5306 Université Claude Bernard Lyon1-CNRS, Université de Lyon, Villeurbanne Cedex, France Dominika Augustynska Jagiellonian Centre for Experimental Therapeutics, Jagiellonian University, Krakow, Poland Olga Bąk Faculty of Chemistry, Maria Curie-Skłodowska University, Lublin, Poland Malgorzata Baranska Faculty of Chemistry, Jagiellonian University, Krakow, Poland;JagiellonianCentreforExperimentalTherapeutics,JagiellonianUniversity, Krakow, Poland Bolesław Barszcz Faculty of Technical Physics, Institute of Physics, Poznan University of Technology, Poznań, Poland; Institute of Molecular Physics Polish Academy of Sciences, Poznań, Poland Piotr Borowski Faculty of Chemistry, Maria Curie-Skłodowska University, Lublin, Poland Elisa M. Brás CQC, Department of Chemistry, University of Coimbra, Coimbra, Portugal Dengke Cai Laboratory of Micro-Structure Technology, Department of Electrical Engineering and Information Technology, TU Dortmund University, Dortmund, Germany Aleksandra Chechelska-Noworyta Faculty of Materials Science and Ceramics, AGH University of Science and Technology, Krakow, Poland Krzysztof Czamara Faculty of Chemistry, Jagiellonian University, Krakow, Poland;JagiellonianCentreforExperimentalTherapeutics,JagiellonianUniversity, Krakow, Poland ix
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