Lattice Dynamics of Molecular Crystals and Weak Chemical Interactions
Investigation using Raman Spectroscopy Methods
- 1st Edition - September 21, 2026
- Latest edition
- Author: Boris Kolesov
- Language: English
Lattice Dynamics of Molecular Crystals with Weak Chemical Interactions: Investigation using Raman Spectroscopy Methods shows how to fully exploit the capabilities of Raman spectro… Read more
Description
Description
Lattice Dynamics of Molecular Crystals with Weak Chemical Interactions: Investigation using Raman Spectroscopy Methods shows how to fully exploit the capabilities of Raman spectroscopy in the study of weak chemical interactions in molecular crystals. It presents the concept of weak chemical interactions based on experimental study of a wide class of molecular crystals. Information on the temperature dependence of the parameters of vibrational modes makes it possible to obtain information on the potential of intermolecular interaction, the degree of its anharmonicity, the orientational mobility of molecules in a crystal, structural phase transitions, and the behavior of a proton on a hydrogen bond.
This book is written primarily for physical and organic chemists, as well as scientists and engineers involved in crystal engineering and the synthesis and design of any molecular crystals and crystalline structures containing weak chemical interactions. It will also be of use to anyone investigating lattice dynamics probed by Raman spectroscopy, including a diverse range of chemists and physicists or those whose interests lie in the fields of biological or pharmaceutical systems.
This book is written primarily for physical and organic chemists, as well as scientists and engineers involved in crystal engineering and the synthesis and design of any molecular crystals and crystalline structures containing weak chemical interactions. It will also be of use to anyone investigating lattice dynamics probed by Raman spectroscopy, including a diverse range of chemists and physicists or those whose interests lie in the fields of biological or pharmaceutical systems.
Key features
Key features
- Covers in-depth intermolecular chemical interactions, weak and strong hydrogen bonds, van der Waals interactions, and halogen bonds
- Provides a detailed study of bonding in different types of compounds and crystals
- Uses temperatures in the range of 5 K–300 K as a soft influence on the lattice parameters of the crystal
- Outlines the recording of polarized and unpolarized Raman spectra of crystals in a wide temperature range
Readership
Readership
Physicists, physical chemists, organic chemists, as well scientists and engineers involved in the synthesis and design of any molecular crystals and crystalline structures containing weak chemical interactions
Table of contents
Table of contents
Part I Brief theoretical description of molecular
and crystalline dynamics: Raman scattering
1. Vibrations of molecules and crystals
1.1 Harmonic oscillator in classical mechanics
1.2 Quantum mechanical harmonic oscillator
1.3 Vibrations of polyatomic molecules: The secular equation
1.4 Rotational states of two atomic molecules
1.5 Types of phonons in crystals
1.6 Dispersion of phonons
1.7 Density of phonon states
1.8 Wave vector selection rules
1.9 Interaction effects in polar crystals
1.10 Zeroth vibrations
References
2. Symmetry of vibrations of molecules and crystals
2.1 Symmetry of molecular vibrations, symmetry coordinates,
and equivalent coordinates
2.2 Transformation matrices of vibrational coordinates
2.3 Degenerate and nondegenerate vibrations
2.4 Symmetry groups of molecules and crystals
2.5 Irreducible representations
2.6 Symmetry of crystal vibrations
2.7 Analysis of vibrations by symmetry
2.8 Number of vibrations
References
3. Raman scattering: Basic concepts and brief
theoretical description
3.1 Elastic and inelastic light scattering
3.2 Elementary theory of Raman scattering
3.3 Semiclassical and quantum mechanical approaches
3.4 Quantum mechanical description
3.5 Polarizability tensor and Raman tensor
3.6 Selection rules for first-order processes
3.7 Selection rules for second-order processes
3.8 The technique of Raman spectroscopy
3.9 Units of measurement
4. Nonlinear effects in Raman scattering
4.1 Stimulated Raman scattering
4.2 Hyper-Raman scattering
4.3 Coherent anti-Stokes Raman scattering
4.4 Surface-enhanced Raman scattering
4.5 Surface-enhanced hyper-Raman scattering
4.6 Tip-enhanced Raman scattering
4.7 Resonance Raman scattering
4.8 Conclusion
References
5. Characteristics of spectral band
5.1 Anharmonicity of vibrations
5.2 Empirical features of vibrational frequency
5.3 Band intensities in the Raman spectra
5.4 Spectral bandwidth
5.5 Polarization of lines in Raman spectra
5.6 Application of Raman spectroscopy for analytical
purpose
5.7 Conclusion
References
6. Physical methods for the study of molecular crystals
6.1 Structural methods
6.2 Nuclear magnetic resonance
6.3 Electron spin resonance spectroscopy, nuclear quadrupole
resonance spectroscopy, and Mössbauer spectroscopy
6.4 Infrared and Raman spectroscopy
References
Part II Molecular crystals: Methodological aspects
and current description of valent and
nonvalent bonding
7. Methodology of molecular crystal study
7.1 Subject of the study of molecular crystals
7.2 Classification of crystals by composition and optical
activity
7.3 Methodological aspects of Raman spectroscopy of
molecular crystals
References
8. Chemical (valent) bonding
References
9. Van der Waals interaction
9.1 Conclusion
References
10. Halogen bonding
10.1 Conclusion
References
11. Hydrogen bonding
11.1 Definition, brief history, and main stages of
development
11.2 Potential energy of a proton on a hydrogen bond
11.3 The bond energy as function of its length: Uncertainty of
the proton coordinates
11.4 The proton vibrational frequency as function of a length of
the hydrogen bond
11.5 Anharmonicity and half-width of the O–H···O
vibrational bands
11.6 Intensity of O–H···O vibrational bands
11.7 How does a single-well (combined) potential occur?
11.8 Conclusion
References
Part III Experimental Study of Weak Interactions
12. Analysis of anharmonic constants
13. Halogen bonds in molecular crystals
13.1 Description of the problem
13.2 Electronic properties of halogen bonds
13.3 Temperature dependence of n(Y2) in [TeX6](Y2)
13.4 Analysis of the interaction potential of halogen
bonds in Cl2, Br2, and I2 crystals
Conclusion
References
14. Weak hydrogen bonding
14.1 Spectral characteristics
14.2 “Anomalous” changes in the intensities of low-frequency
modes in l-alanine
14.3 Delocalization of vibrations in crystals of compounds with the
acetamide group
14.4 Conclusion
References
15. Moderate hydrogen bonds
15.1 What is proton tautomerism?
15.2 Quantum delocalization of protons
15.3 Proton hopping in ibuprofen
15.4 Proton tunneling
15.5 Conclusion
References
16. Strong intermolecular hydrogen bonding
16.2 Strong hydrogen bonds: Glycine phosphate
16.4 Ultrashort hydrogen bond in [(DMF)2H]2
16.5 Conclusion
References
17. Strong intramolecular hydrogen bonding
17.2 Ultrashort O⋯H⋯O hydrogen bonding in the hydrogen
maleate anion
17.3 Diagnostics of ultrashort intramolecular H-bonds in
Raman spectra
17.4 Conclusion
References
18. Brief characteristic of N−H⋅⋅⋅O and C−H⋅⋅⋅Y hydrogen bonds
18.1 N–H⋅⋅⋅O hydrogen bonding
18.2 Weak C–H⋅⋅⋅Y bonds: “Blue” shift
18.3 Conclusion
References
Part IV Specific weak interactions in crystals
19. π-stacking
References
20. Vibration of guest molecules in crystal cavities
20.1 Why is the guest–host system being researched?
20.2 H2O in the beryl lattice
References
21. Molecular excitons in crystals
21.1 Exciton states in molecular crystals
21.2 Excitons in terephthalic acid crystals
References
22. Spin effects in crystals
22.1 Spintronic or spin characteristics of charge carrier
22.2 Spin crossover
22.3 Spin interactions in a crystal lattice: Spin waves
References
Part V Raman study of biological and
pharmaceutic crystals
23. Biological crystals
References
24. Pharmaceutical crystals
24.1 Control of composition and structure of pharmaceutical
preparations
24.2 Specificity of the structure and composition
of drugs
24.3 Research on pharmaceutical crystals
24.4 Polymorphic structures of paracetamol
24.5 Use of porous carriers for drug delivery
References
Part VI Framework materials
25. Metal–organic frameworks (MOFs)
25.1 Definition
25.2 History
25.3 Raman spectroscopy of MOFs
25.4 Applications of MOFs to address societal needs
References
26. Covalently bonded organic framework structures
26.1 General description
26.2 Gas storage
26.3 Catalysis
26.4 Supercapacitors
26.5 Photovoltaics
26.6 Ecological cleaning of the environment: Water
purification
References
27. Hydrogen-bonded organic framework structures
References
28. Crystal engineering and crystal structure prediction
References
Conclusion
Appendix A
Unit and primitive cells of crystals
Appendix B
Symmetry of molecules and crystals
Appendix C
Tables of characters
Appendix D
Correlation tables
Appendix E
Selection rules for Raman scattering and infrared absorption
Index
and crystalline dynamics: Raman scattering
1. Vibrations of molecules and crystals
1.1 Harmonic oscillator in classical mechanics
1.2 Quantum mechanical harmonic oscillator
1.3 Vibrations of polyatomic molecules: The secular equation
1.4 Rotational states of two atomic molecules
1.5 Types of phonons in crystals
1.6 Dispersion of phonons
1.7 Density of phonon states
1.8 Wave vector selection rules
1.9 Interaction effects in polar crystals
1.10 Zeroth vibrations
References
2. Symmetry of vibrations of molecules and crystals
2.1 Symmetry of molecular vibrations, symmetry coordinates,
and equivalent coordinates
2.2 Transformation matrices of vibrational coordinates
2.3 Degenerate and nondegenerate vibrations
2.4 Symmetry groups of molecules and crystals
2.5 Irreducible representations
2.6 Symmetry of crystal vibrations
2.7 Analysis of vibrations by symmetry
2.8 Number of vibrations
References
3. Raman scattering: Basic concepts and brief
theoretical description
3.1 Elastic and inelastic light scattering
3.2 Elementary theory of Raman scattering
3.3 Semiclassical and quantum mechanical approaches
3.4 Quantum mechanical description
3.5 Polarizability tensor and Raman tensor
3.6 Selection rules for first-order processes
3.7 Selection rules for second-order processes
3.8 The technique of Raman spectroscopy
3.9 Units of measurement
4. Nonlinear effects in Raman scattering
4.1 Stimulated Raman scattering
4.2 Hyper-Raman scattering
4.3 Coherent anti-Stokes Raman scattering
4.4 Surface-enhanced Raman scattering
4.5 Surface-enhanced hyper-Raman scattering
4.6 Tip-enhanced Raman scattering
4.7 Resonance Raman scattering
4.8 Conclusion
References
5. Characteristics of spectral band
5.1 Anharmonicity of vibrations
5.2 Empirical features of vibrational frequency
5.3 Band intensities in the Raman spectra
5.4 Spectral bandwidth
5.5 Polarization of lines in Raman spectra
5.6 Application of Raman spectroscopy for analytical
purpose
5.7 Conclusion
References
6. Physical methods for the study of molecular crystals
6.1 Structural methods
6.2 Nuclear magnetic resonance
6.3 Electron spin resonance spectroscopy, nuclear quadrupole
resonance spectroscopy, and Mössbauer spectroscopy
6.4 Infrared and Raman spectroscopy
References
Part II Molecular crystals: Methodological aspects
and current description of valent and
nonvalent bonding
7. Methodology of molecular crystal study
7.1 Subject of the study of molecular crystals
7.2 Classification of crystals by composition and optical
activity
7.3 Methodological aspects of Raman spectroscopy of
molecular crystals
References
8. Chemical (valent) bonding
References
9. Van der Waals interaction
9.1 Conclusion
References
10. Halogen bonding
10.1 Conclusion
References
11. Hydrogen bonding
11.1 Definition, brief history, and main stages of
development
11.2 Potential energy of a proton on a hydrogen bond
11.3 The bond energy as function of its length: Uncertainty of
the proton coordinates
11.4 The proton vibrational frequency as function of a length of
the hydrogen bond
11.5 Anharmonicity and half-width of the O–H···O
vibrational bands
11.6 Intensity of O–H···O vibrational bands
11.7 How does a single-well (combined) potential occur?
11.8 Conclusion
References
Part III Experimental Study of Weak Interactions
12. Analysis of anharmonic constants
13. Halogen bonds in molecular crystals
13.1 Description of the problem
13.2 Electronic properties of halogen bonds
13.3 Temperature dependence of n(Y2) in [TeX6](Y2)
13.4 Analysis of the interaction potential of halogen
bonds in Cl2, Br2, and I2 crystals
Conclusion
References
14. Weak hydrogen bonding
14.1 Spectral characteristics
14.2 “Anomalous” changes in the intensities of low-frequency
modes in l-alanine
14.3 Delocalization of vibrations in crystals of compounds with the
acetamide group
14.4 Conclusion
References
15. Moderate hydrogen bonds
15.1 What is proton tautomerism?
15.2 Quantum delocalization of protons
15.3 Proton hopping in ibuprofen
15.4 Proton tunneling
15.5 Conclusion
References
16. Strong intermolecular hydrogen bonding
16.2 Strong hydrogen bonds: Glycine phosphate
16.4 Ultrashort hydrogen bond in [(DMF)2H]2
16.5 Conclusion
References
17. Strong intramolecular hydrogen bonding
17.2 Ultrashort O⋯H⋯O hydrogen bonding in the hydrogen
maleate anion
17.3 Diagnostics of ultrashort intramolecular H-bonds in
Raman spectra
17.4 Conclusion
References
18. Brief characteristic of N−H⋅⋅⋅O and C−H⋅⋅⋅Y hydrogen bonds
18.1 N–H⋅⋅⋅O hydrogen bonding
18.2 Weak C–H⋅⋅⋅Y bonds: “Blue” shift
18.3 Conclusion
References
Part IV Specific weak interactions in crystals
19. π-stacking
References
20. Vibration of guest molecules in crystal cavities
20.1 Why is the guest–host system being researched?
20.2 H2O in the beryl lattice
References
21. Molecular excitons in crystals
21.1 Exciton states in molecular crystals
21.2 Excitons in terephthalic acid crystals
References
22. Spin effects in crystals
22.1 Spintronic or spin characteristics of charge carrier
22.2 Spin crossover
22.3 Spin interactions in a crystal lattice: Spin waves
References
Part V Raman study of biological and
pharmaceutic crystals
23. Biological crystals
References
24. Pharmaceutical crystals
24.1 Control of composition and structure of pharmaceutical
preparations
24.2 Specificity of the structure and composition
of drugs
24.3 Research on pharmaceutical crystals
24.4 Polymorphic structures of paracetamol
24.5 Use of porous carriers for drug delivery
References
Part VI Framework materials
25. Metal–organic frameworks (MOFs)
25.1 Definition
25.2 History
25.3 Raman spectroscopy of MOFs
25.4 Applications of MOFs to address societal needs
References
26. Covalently bonded organic framework structures
26.1 General description
26.2 Gas storage
26.3 Catalysis
26.4 Supercapacitors
26.5 Photovoltaics
26.6 Ecological cleaning of the environment: Water
purification
References
27. Hydrogen-bonded organic framework structures
References
28. Crystal engineering and crystal structure prediction
References
Conclusion
Appendix A
Unit and primitive cells of crystals
Appendix B
Symmetry of molecules and crystals
Appendix C
Tables of characters
Appendix D
Correlation tables
Appendix E
Selection rules for Raman scattering and infrared absorption
Index
Product details
Product details
- Edition: 1
- Latest edition
- Published: September 21, 2026
- Language: English
About the author
About the author
Boris Kolesov
Author
Boris Kolesov is a Principal Researcher at Nikolaev’s Institute of Inorganic Chemistry of the Russian Academy of Sciences, Novosibirsk, Russian Federation. He studied physics at the Novosibirsk State University and received his PhD degree in 1975 and Doctor of Chemistry in 1992 at Nikolaev’s Institute of Inorganic Chemistry of SB RAS. He is Principal Researcher at the Institute, as well as a Professor in the Physical Departments of Novosibirsk State University, Russia. His work focuses on Raman spectroscopy of organic and inorganic compounds, and he is an expert in vibrational spectroscopy of molecular crystals and strong hydrogen bonding. He has taught courses on semiconductor physics (1972-74) and vibrational spectroscopy (1984-87, 2007-2021) for students at Novosibirsk State University. He is the author of over 200 papers and reports, as well as three Russian-language monographs on Raman spectroscopy.
Affiliations and expertise
Principal Researcher, Nikolaev Institute of Inorganic Chemistry, Russian Academy of Sciences, Novosibirsk, Russia; Professor, Department of Physics, Novosibirsk State University, Novosibirsk, RussiaView book on ScienceDirect
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