Molecular Spectroscopy—Experiment and Theory: From Molecules to Functional Materials

529 Pages·2019·13.98 MB·English

by  Andrzej Koleżyński

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
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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