Vibrational Spectroscopy: From Theory to Applications

Kamilla Małek

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ISBN/ISSN:

978-83-01-18893-1

DOI:

Wydawnictwo:

Wydawnictwo Naukowe PWN

Rok wydania:

2016

Liczba stron:

237

XML:ISBN/ISSN:

ONIX MARC21

Bibliografia:

. Vibrational Spectroscopy: From Theory to Applications. Red. Małek, Kamilla . Warszawa: Wydawnictwo Naukowe PWN, 2016, 237 s. ISBN 978-83-01-18893-1

Bibliografia refWorks:

RT Book, Whole

SR Electronic(1)

A2 Małek, K.

T1 Vibrational Spectroscopy: From Theory to Applications

PB Wydawnictwo Naukowe PWN

PP Warszawa

YR 2016

SN 978-83-01-18893-1

Bibliografia BibTex:

@Book{ 165797, author = "", editor = "Małek, Kamilla", title = "Vibrational Spectroscopy: From Theory to Applications", publisher = "Wydawnictwo Naukowe PWN", year = "2016", address = "Warszawa", isbn = "978-83-01-18893-1" }

Bibliografia endNote:

TY - BOOK

AU -

ED - Małek, Kamilla

TI - Vibrational Spectroscopy: From Theory to Applications

PB - Wydawnictwo Naukowe PWN

CY - Warszawa

PY - 2016

SN - 978-83-01-18893-1

ER -

Netografia (standard APA):

. Red. Małek, Kamilla. Vibrational Spectroscopy: From Theory to Applications [baza danych online] Warszawa: Wydawnictwo Naukowe PWN, 2016 [dostęp: 01 09 2024]. Dostęp w Ibuk Libra: https://libra.ibuk.pl/reader/vibrational-spectroscopy-from-theory-to-applications-kamilla-malek-165797.

vibrational spectroscopy, raman spectroscopy, optical spectroscopy, physical chemistry

Compendium of IR and Raman spectroscopy! Vibrational spectroscopy is one of the fundamental tool widely employed in the physico-chemical, material, natural, medical and pharmacological sciences. The book describes basic techniques of Fourier-Trans...

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ISBN/ISSN:

978-83-01-18893-1

DOI:

Wydawnictwo:

Wydawnictwo Naukowe PWN

Rok wydania:

2016

Liczba stron:

237

XML:ISBN/ISSN:

ONIX MARC21

1. Fundamentals of infrared spectroscopy (FT-IR) (Kamilla Malek, Emilia Staniszewska-Ślęzak, Kamila Kochan, Katarzyna Majzner)12
1.1. Quantum description – models of the harmonic and anharmonic oscillators13
1.2. Normal coordinates14
1.3. Construction of a FT-IR spectrometer16
1.3.1. Light source16
1.3.2. Interferometer17
1.3.3. Sample chamber18
1.3.4. Detector18
2. Fundamentals of Raman scattering spectroscopy (Kamilla Malek, Małgorzata Barańska, Kamila Kochan)20
2.1. Quantum description of Raman scattering21
2.2. Instrumentation in Raman spectroscopy23
2.2.1. Laser24
2.2.2. Sample compartment24
2.2.3. Optical element splitting the beam of electromagnetic radiation25
2.2.4. Detector26
3.1. Sampling techniques in ft -ir spectroscopy (Paweł Miśkowiec)27
3. Special ft -ir techniques27
3.1.1. Transmission technique27
3.1.2. Reflexive techniques28
3.1.2.1. Attenuated total reflection, ATR29
3.1.2.2. Diffuse reflection in the mid-infrared range, DRIFT31
3.1.2.3. Reflection – absorption infrared spectroscopy, IRRAS33
3.1.3. Photoacoustic spectroscopy, PAS35
3.1.4. Infrared emission spectroscopy, ES (IRES)36
3.2. FT-IR microscopy and imaging (Ewelina Wiercigroch, Kamilla Malek)37
3.3. Vibrational circular dichroism (Piotr F. J. Lipiński)41
3.3.1. Chirality41
3.3.2. What is Vibrational Circular Dichroism?41
3.3.3. How is VCD measured?42
3.3.4. Applications of VCD spectroscopy43
3.3.5. Calculations of VCD spectra and their problems44
3.3.6. Very short summary of current developments45
4.1. Resonance Raman scattering spectroscopy (Katarzyna M. Marzec, Jakub Dybaś)47
4. Special Raman techniques47
4.1.1. Resonance versus normal Raman scattering and fluorescence47
4.1.2. Phenomenon of resonance Raman scattering48
4.1.3. Application and potential of RRS50
4.1.4. Instrumentation51
4.2. Surface-enhanced Raman scattering spectroscopy (SERS) (Agata Królikowska, Jolanta Bukowska)53
4.2.1 Mechanism of surface enhancement54
4.2.2 Types of the substrates used in SERS spectroscopy56
4.2.3. SERS spectral features57
4.3. Raman optical activity (ROA) (Joanna E. Rode)58
4.2.4. Applications of SERS spectroscopy58
4.3.1. Schematic diagram of ROA phenomenon59
4.3.2. Theoretical description of ROA phenomenon60
4.3.3. Instrumentation62
4.3.4. Applications of ROA64
4.3.5 Summary65
4.4. Raman imaging (Agnieszka Kaczor)68
5.1. Analysis of marker bands75
5. Chemometric analysis of FT-IR and Raman spectra (Katarzyna Majzner, Kamila Kochan, Małgorzata Barańska)75
5.2. Cluster analysis (CA)77
5.2.1. Hierarchical cluster analysis (HCA)78
5.2.2. Non-hierarchical cluster analysis82
5.2.3. Comparison of HCA, KMCA and FCA methods84
6.1. An effect of molecular symmetry and isotopic substitution on ir and Raman spectra of chloromethane derivatives (Kamilla Malek, Katarzyna M. Marzec)86
6. Selected applications of ft -ir spectroscopy86
6.2. Peak-fitting process by an example of atr ft -ir spectra of soft tissues (Marlena Gąsior-Głogowska, Adam Oleszko)90
6.2.1. Skin90
6.2.2. Skin’s proteins91
6.2.3. Infrared spectroscopy of tissues91
6.3. Synthesis and spectral characteristics of hydroxyapatites (Marlena Gąsior-Głogowska, Adam Oleszko)97
6.3.1. Hydroxyapatites97
6.3.2. Infrared spectroscopy of hydroxyapatite98
6.4. The application of infrared spectroscopy for the determination of petroleum hydrocarbons in surface water and wastewater (Paweł Miśkowiec)101
6.4.1. The composition of crude oil; environment pollution with petroleum products102
6.4.2. The toxic properties of the components of crude oil103
6.4.3. Legislation concerning problems of environmental pollution with petroleum products and methods of its measurement104
6.4.4. An application of IR spectroscopy in analytical chemistry105
6.4.5. Nernst distribution law106
6.5. Determination of absolute configuration using vibrational circular dichroism (Piotr F. J. Lipiński)109
6.5.1. Determination of absolute configuration via VCD109
6.6. The identification of painting materials and degradation products. FT-IR imaging of paint layers (Emilia Staniszewska-Ślęzak, Kamilla Malek)114
6.6.1. Chemical characteristics of a paint layer and products of its degradation114
6.6.2. FT-IR spectroscopy as a technique used in the identification of chemical composition of artworks117
6.7. Structural analysis of proteins by means of FT-IR spectroscopy (Katarzyna Majzner)120
6.7.1. Anatomy of proteins120
6.7.2. Application of FT-IR spectroscopy to studying proteins122
6.8. Structural analysis of lipids by using infrared spectroscopy (Tomasz P. Wróbel)127
6.8.1. Characteristics and occurrence of lipids127
6.8.2. Application of FT-IR spectroscopy to studying lipids128
6.9. Structural analysis of carbohydrates by means of ft -ir spectroscopy (Kamilla Malek, Ewelina Wiercigroch)131
6.9.1. Molecular structure of carbohydrates131
6.9.2. Characteristic IR bands of carbohydrates134
6.10. An analysis of atr ft -ir spectra of animal tissues (Emilia Staniszewska-Ślęzak, Kamilla Malek)136
6.10.1. Biochemical features of selected animal tissues136
6.10.2. FT-IR spectra of animal tissues137
6.11. Diagnostics of disease development by ft -ir imaging of tissue (Kamila Kochan, Małgorzata Barańska)142
7.1. The identification of proteins secondary structure in Raman spectra (Anna Rygula)146
7. Selected applications of Raman spectroscopy146
7.1.1. Characteristics of protein in Raman spectrum146
7.1.2. Marker bands of amino acid residues147
7.1.3. Other techniques of Raman spectroscopy for the analysis of proteins149
7.2. Raman analysis of fatty acids (Aleksandra Jaworska, Małgorzata Barańska)151
7.2.1. Occurrence and characteristics of fatty acids151
7.2.2. An application of Raman spectroscopy in an analysis of fatty acids153
7.3. Raman spectroscopy as a method to analyze lipids in animal tissues and mixtures (Krzysztof Czamara, Agnieszka Kaczor)156
7.3.1. Classification of lipids156
7.3.2. Spectroscopic characteristics of lipids158
7.4. Polymorphism of model triacylgliceroles (Marta Z. Pacia, Krzysztof Czamara, Agnieszka Kaczor)162
7.4.1. Polymorphism of lipids162
7.4.2. Spectroscopic characteristics of TAGs polymorphs163
7.5. Identification of carotenoids in plants by means of Raman spectroscopy (Aleksandra Jaworska, Małgorzata Barańska)167
7.5.1. Structure, functions and occurrence of carotenoids167
7.5.2. Raman bands of carotenoids168
7.6. Identification of terpenes in citrus oils by means of Raman spectroscopy (Aleksandra Jaworska, Małgorzata Barańska, Kamilla Malek)171
7.6.1. Essential oils – occurrence and composition171
7.6.2. Identification of essential oils by means of gas chromatography and Raman spectroscopy172
7.6.3. Chemometric analysis of Raman spectra of essential oils173
7.7. An analysis of pigments and painting materials in Raman spectra (Anna Rygula, Kamilla Malek)175
7.7.1. Raman spectroscopy as an analytic technique in conservation of art works175
7.7.2. Structure of paint layers177
7.7.3. Methodology of a Raman analysis of works of arts177
7.8. Detection and determination of glucose in pharmaceuticals and body fluids (Agnieszka Kaczor)181
7.9. Resonance Raman scattering spectroscopy in hemoglobin structure studies (Jakub Dybaś, Antonina Chmura-Skirlińska, Katarzyna M. Marzec)186
7.9.1. Structure and physiology of hemoglobin186
7.9.2. Resonance Raman scattering spectroscopy in hemoglobin studies189
7.9.3. UV-Vis absorption spectrophotometry in hemoglobin studies190
7.10. Identification of enantiomers of bornyl acetate and a-pinene in essential oils from the Siberian fir needles (Katarzyna Chruszcz-Lipska)193
7.10.1. Terpenes193
7.10.2. Stereochemistry of terpenes194
7.10.3. Enantiomeric contents of terpenes in essential oils195
7.10.4. Raman optical activity spectra of terpenes196
7.11. Determination of absolute configuration of α-pinene enantiomers by means of Raman optical activity and quantum chemical calculations (Grzegorz Zając, Małgorzata Barańska)199
7.11.1. Theoretical calculations of ROA199
7.12 Estimation of surface enhancement factor and adsorption studies of 3-amino-5-mercapto-1,2,4-triazole (AMT) on silver using surface-enhanced raman scattering spectroscopy (SERS) (Agata Królikowska, Jolanta Bukowska)205
7.12.1. Surface enhancement factor in SERS205
7.12.1.1. Types of definition of enhancement factor206
7.12.1.2. Enhancement factor for a given substrate (EF)206
7.12.1.3. Analytical enhancement factor (AEF)207
7.12.1.4. Single molecule enhancement factor (SMEF)207
7.12.2. The most common sources of errors in the determined values of SERS enhancement factors208
7.12.3. Structure and properties of 3-amino-5-mercapto-1,2,4-triazole (AMT)208
7.12.4. SERS spectrum of 3-amino-5-mercapto-1,2,4-triazole (AMT) on silver substrate209
7.13. Identification and studying of distribution of caffeine in drug samples in situ (Małgorzata Barańska, Agnieszka Kaczor, Kamilla Malek)213
7.14. Characteristics of the cell organelles based on analysis of marker bands and cluster analysis (Katarzyna Majzner)216
7.14.1. The assignment of the major Raman bands in the cell spectra217
7.14.2. An analysis of Raman imaging of cells219
7.15. In vitro and in vivo Raman imaging of unicellular carotenoid producers (Marta Z. Pacia, Agnieszka Kaczor)221
7.15.1. Spectral characteristics of cells compartments222
List of figures228
List of tables235

2.FundamentalsofRamanscatteringspectroscopy

studyingofchemicalreactions,aswellasinter-andintramolecularbonding/in-

teractions.SimilarlytoIRspectroscopy,Ramanspectroscopyallowstoinvesti-

gatecompoundsinallphysicalstatesinawiderangeoftemperatureandpressure.

2010QuantumdescriptionofRamanscattering

TheclassicaltheoryproposedbyPlaczekexplainsthephenomenonofRamanscat-

teringbasedongenerationofscatteredlightbyinduceddipolemoment(2.1),which

isformedinmoleculesduetotheactionofincidentelectromagneticradiation:

(2.1)

whereaisapolarizabilitytensor,E

0-electricvectorofelectromagneticwave.

Polarizabilityrepresentsthetendencyofelectronsofmoleculestobedistortedby

anexternalelectricﬁeld.

AsweexplainedinChapter1,molecularvibrationsarenever“frozen”andfrom

thisreasonpolarizabilitytensormustbeafectedbynormalmode.Hence,thein-

duceddipolemomentisalsomodulatedbyvibrationsofmolecules.Therefore,the

dipolemomentisgivenby(2.2):

(2.2)

Thisexpressionexplainshowtheinducedandalsooscillatingdipolemoment

simultaneouslygenerateselectromagneticradiationofthreefrequencies,corres-

pondingtoRayleigh(seeEq.2.2),Stokes(inblue)andanti-Stokes(ingreen)Raman

scattering.ThistheoryalsoexplainstheindependenceoftheRamanshiftonthe

wavelengthofexcitation,andfurtherdeterminesaselectionruleofRamanscat-

teringphenomenon.Speciﬁcally,Ramanspectrumexhibitsthepresenceofvibra-

tionsforwhichatleastonecomponentofthepolarizabilitytensorchangesdue

tovibration.

TheenergydiagraminFigure2.1showsthetwo-photonnatureofRayleigh

andRamanscatteringresultingfromquantumrules.Bothefectscanbedescribed

astwosingle-photonprocessesappearingsimultaneously.Firstly,absorptionof

photontoavirtualstatewithenergylowerthanthoseforexcitedelectronstate

occurs(fornormalRamanscattering),andthenemission(after~10

-14

s)ofanother

photonwiththesame(Rayleighscattering),lower(StokesRamanscattering)or

higherenergy(anti-StokesRamanscattering)isobserved.

Ramantransitionsareallowedwhentheirtransitionmomentisnon-zeroand

isdeterminedbythechangeofpolarizabilityduetotransitionfromntomvibra-

tionalstate(2.3):

(2.3)

Thequantumapproach,astheonlyone,properlydescribestheintensityofthe

scatteredradiationforagivenn→mtransition.TheintegralintensityoftheRaman

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