Intermolecular interactions in crystals: fundamentals of crystal engineering
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| Format: | Book |
| Language: | English |
| Published: |
London
Royal Society of Chemistry
[2018]
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| Subjects: | |
| Online Access: | Inhaltsverzeichnis Klappentext |
| Physical Description: | xvii, 762 Seiten Illustrationen, Diagramme(teilweise farbig) |
| ISBN: | 9781782621737 |
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| 245 | 1 | 0 | |a Intermolecular interactions in crystals |b fundamentals of crystal engineering |c edited by Juan J. Novoa (University of Barcelona, Spain) |
| 264 | 1 | |a London |b Royal Society of Chemistry |c [2018] | |
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| adam_text | Contents
Section 1: Theoretical Foundations of
Intermolecular Interactions
1 Bonds and Intermolecular Interactions - /
The Return of Cohesion to Chemistry 3
Sason Shaik
1.1 Introduction 3
1.2 Historical Perspective of the Evolution of the
Bond Concept 6
1.3 Theories of Chemical Bonding 9
1.4 The Second Electronic Structure Revolution 14
1.5 Understanding the Nature of the Chemical Bond 21
1.6 Summary of Bonding 46
1.7 A Brief Historical Background of Intermolecular
Interactions 46
1.8 Intermolecular Interactions - A Chemical Field in
Eruption 56
1.9 Summary of Intermolecular Interactions 64
1.10 Concluding Remarks 64
Notes Added in Proof 65
Acknowledgements 65
References 65
Intermolecular Interactions in Crystals: Fundamentals of Crystal Engineering
Edited by Juan J. Novoa
© The Royal Society of Chemistry 2018
Published by the Royal Society of Chemistry, www.rsc.org
ix
Contents
2 Using Computational Quantum
Chemistry as a Tool to Understand
the Structure of Molecular Crystals
and the Nature of their Intermolecular
Interactions
Juan J. Novoa
2.1 Introduction: Computational Quantum
Chemistry as a Tool to Rationalize the Structure of
Molecular Crystals
2.2 Intermolecular Interactions and Intermolecular
Bonds in Molecular Crystals
2.3 The Physical Meaning of Bonds: An In-depth
Analysis
2.4 Conventions for Naming Intermolecular
Interactions and Bonds
2.5 The Accurate Evaluation of the Properties of
Intermolecular Interactions and Bonds Found in
Molecular Crystals
2.6 Types of Intermolecular Interactions
2.7 Crystal Packing Analysis using Quantum
Chemical Information about Intermolecular
Interactions
Acknowledgements
References
3 Bonding in Organic Molecules and
Condensed Phases. The Role of
Repulsions
A. Gavezzotti
3.1 Introduction
3.2 Simulation Methods
3.3 Intramolecular Bonds and Bonding
3.4 Repulsion in Intermolecular Bonding
References
69
69
71
76
80
81
89
101
109
109
115
115
117
123
126
145
Contents
xi
4 On Topological Atoms and Bonds 147
Paul L. A. Popelier
4.1 Introduction 147
4.2 Questions and Answers 148
4.3 Conclusion 172
Acknowledgements 172
References 172
5 Quantitative Determination of the Nature
of Intermolecular Bonds by EDA Analysis 178
A. Martin Pendas, J. L. Casals Sainz and E. Francisco
5.1 Introduction 178
5.2 Intermolecular Interactions and Energy
Decompositions 180
5.3 The Energetic Terms: A Comparison 193
5.4 The Full Picture 214
5.5 In Support of Real Space Energetic Decompositions 216
5.6 Final Remarks 219
Acknowledgements 219
References 219
6 Beyond QTAIM: NCI Indexes as a Tool to
Reveal Intermolecular Bonds in Molecular
Aggregates 222
Roberto A. Boto and Julia Contreras-Garcia
6.1 Introduction 222
6.2 The Need for a New Approach 224
6.3 From Kinetic Energy Densities to Non Covalent
Interactions 225
6.4 Critical Points 232
6.5 Applications to Solid State 247
6.6 Conclusions 253
References 254
Contents
xii
Section 2: Spectroscopic and Database
Information
7 Molecular Beam and Spectroscopic
Techniques: Towards Fundamental
Understanding of Intermolecular
Interactions/Bonds 261
Sharon Priya Gnanasekar and Elangannan Arunan
7.1 Introduction 261
7.2 Structural Determination by Spectroscopy 267
7.3 Red, Blue and No-shifting Hydrogen Bonds:
Spectroscopy and Theory 294
7.4 Spectroscopic Investigations on Non-covalent Bonds
from Other Elements 296
7.5 Concluding Remarks 304
Acknowledgements 305
References 306
8 Solid-state NMR Techniques for the Study
of Intermolecular Interactions 310
P. Cerreia Vioglio, M. R. Chierotti and R. Gohetto
8.1 Introduction 310
8.2 NMR Parameters Involved in the Study of Weak
Interactions 311
8.3 SSNMR and Hydrogen Bonds 319
8.4 SSNMR and Halogen Bonds 336
8.5 Conclusions 344
References 344
9 The Use of Databases in the Study of
Intermolecular Interactions 350
Alessia Bacchi
9.1 Definition of Database
9.2 Early Applications of Crystallographic Databases
350
353
Contents xiii
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9.3 Intermolecular Interactions 355
9.4 Databases and the Study of Interaction patterns 361
9.5 Some Cautionary Words 367
9.6 Statistical Methods 369
9.7 Knowledge Based Applications 370
9.8 Conclusion 371
References 371
Section 3: Isolated Intermolecular Interactions
10 Intermolecular Interactions in Crystals 377
Peter Politzer, Jane S. Murray and Timothy Clark
10.1 Coulomb’s Law 377
10.2 Forces Within Nuclear/Electronic Systems 379
10.3 Intermolecular Interactions 381
10.4 Hydrogen Bonding 383
10.5 Mathematical Modeling and Physical Reality 388
10.6 A Survey of Some Noncovalent Intermolecular
Interactions 393
10.7 Thermodynamic Stability 402
10.8 Discussion and Summary 403
References 405
11 The Nature of the Hydrogen Bond, from a
Theoretical Perspective 410
Steve Scheiner
11.1 Introduction 410
11.2 Computational Tools 412
11.3 Modern Understanding of H-bonds 420
11.4 The CH Group as Proton Donor - Historical Context 421
11.5 CH- • O H-bonds in Small Systems 422
11.6 CH- • -O H-bonds in Biological Systems 425
11.7 Effect of Charge 433
11.8 Geometrical Distortions 439
11.9 Summary 443
References 444
XIV
Contents
12 The CH- • -k Hydrogen Bond 453
Osamu Takahashi and Motohiro Nishio
12.1 Introduction 453
12.2 The CH- • -n Hydrogen Bond. What Is It? 454
12.3 Characteristics of the CH- • -n Hydrogen
Bond 461
12.4 Computational Study 461
12.5 Summary and Prospect 474
Acknowledgements 475
References 475
13 Hydrogen Bonds and Halogen
Bonds - A Comparative Study 478
Slawomir J. Grabowski
13.1 Introduction 478
13.2 The Dual Character of Halogen and Hydrogen
Centres 479
13.3 Hydrogen and Halogen Bonds Are Ruled By the
Same Mechanisms 491
13.4 The Energetic Characteristics 498
13.5 The QTAIM characteristics 503
13.6 Summary - Similarities and Differences 508
Acknowledgements 512
References and Notes 512
14 The Cation-7r Interaction 516
Dennis A. Dougherty
14.1 Introduction 516
14.2 The Gas Phase and Theoretical Studies 517
14.3 The Magnitude of the Cation-ir Interaction and the
Aromatic Box 519
14.4 Cation-rc Interactions in Molecular Crystals 522
14.5 Conclusions 527
References 528
Contents
xv
15 Intramolecular Beryllium Bonds. Further
Insights into Resonance Assistance
Phenomena 530
O. Brea, I. Alkorta, I. Corral, O. Mo, M. Ydnez and Elguero
15.1 Introduction 530
15.2 Computational Details 533
15.3 Results and Discussion 536
15.4 Concluding Remarks 554
Acknowledgements 556
References 556
16 On the Nature of Hydrogen-Hydrogen
Bonding 559
Juan C. García-Ramos, Fernando Cortés-Guzmán and
ChérifF. Matta
16.1 Introduction 559
16.2 Observational Evidence for Hydrogen-Hydrogen
(H- • H) Bonding 561
16.3 Occurrence of Short H- • H Distances and Their
Role in the Packing of a Crystal 565
16.4 Nature of the Hydrogen-Hydrogen Interaction 571
16.5 Theoretical Indicators of Hydrogen-Hydrogen
Bonding 574
16.6 From Explanation to Prediction: Recent Examples 585
16.7 Closing Remarks 585
Note Added in Proof 586
Acknowledgements 586
References 586
17 Long, Multicenter Bonds in Radical Anion
7t-dimers 595
Fernando Mota, Juan J. Novoa and Joel S. Miller
17.1 Introduction 595
17.2 A Computational Analysis of the Energetic
Components of an Intermolecular Bond
602
XVI
Contents
17.3 Long, Multicenter Bond in 7t-[TCNE]22~ Dimers 603
17.4 Conclusions 610
Acknowledgements 610
References 611
Section 4: Intermolecular Interactions
in Crystals
18 Revealing the Intermolecular Bonds in
Molecular Crystals Through Charge
Density Methods 617
C. Gatti and A. Fomi
18.1 Introduction 617
18.2 Electron Density from Experimental Data 620
18.3 Electron-density-based Methods to Reveal
Intermolecular Interactions in Crystals 624
18.4 Selected Applications 635
Acknowledgements 667
References 667
19 Noncovalent Interactions in Crystal
Structures: Quantifying Cooperativity in
Hydrogen and Halogen Bonds 673
Slawomir J. Grabowski
19.1 Introduction 673
19.2 Different Meanings and Classifications of
Cooperativity Effects 676
19.3 Quantifying Cooperativity - Measures and Indices 682
19.4 Cooperativiy Effects for Halogen Bonded Systems 702
19.5 Summary 711
Acknowledgements 714
References and Notes 714
Contents
XVII
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20 Crystal Engineering: State of the Art and
Open Challenges 719
D. Braga and F. Grepioni
20.1 Introduction 719
20.2 Hydrates 722
20.3 Co-crystals 732
20.4 Crystal Polymorphism 739
20.5 Conclusions 744
References 745
Subject Index 748
Front cover © Juan J. Novoa
The field of crystal engineering concerns the design and synthesis
of molecular crystals with desired properties. This requires an
in-depth understanding of the intermolecular interactions within
crystal structures. This new book brings together the latest
information and theories about intermolecular bonding, providing
an introductory text for graduates.
The book is divided into three parts. The first part covers
the nature, physical meaning and methods for identification *
and analysis of intermolecular bonds. The Second part part
describes representative examples of the rpost relevant types
of intermolecular bonds currently known 6 occur in molecular
crystals. The third part describes how cooperativity affects the
properties of intermolecular bonds, how they can be identified in
crystals and how the information on intermolecular interactions
and bonds can be used to design new molecular crystals. Each
chapter is written by specialists in the topic being covered.
This comprehensive textbook will provide a valuable resource
for all students and researchers in the field of crystallography,
materials science and supramolecular chemistry.
www.rsc.org/books
ROYAL SOCIETY
OF CHEMISTRY
|
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| indexdate | 2024-07-10T07:53:16Z |
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| spelling | Intermolecular interactions in crystals fundamentals of crystal engineering edited by Juan J. Novoa (University of Barcelona, Spain) London Royal Society of Chemistry [2018] © 2018 xvii, 762 Seiten Illustrationen, Diagramme(teilweise farbig) txt rdacontent n rdamedia nc rdacarrier Crystallography Crystals Intermolecular forces Zwischenmolekulare Kraft (DE-588)4191346-2 gnd rswk-swf Chemische Bindung (DE-588)4009843-6 gnd rswk-swf Kristall (DE-588)4033209-3 gnd rswk-swf Kristall (DE-588)4033209-3 s Chemische Bindung (DE-588)4009843-6 s Zwischenmolekulare Kraft (DE-588)4191346-2 s DE-604 Novoa, Juan J. (DE-588)1145162428 edt Erscheint auch als Online-Ausgabe, EPUB 978-1-78801-333-8 Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029850309&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis Digitalisierung UB Bayreuth - ADAM Catalogue Enrichment application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=029850309&sequence=000002&line_number=0002&func_code=DB_RECORDS&service_type=MEDIA Klappentext |
| spellingShingle | Intermolecular interactions in crystals fundamentals of crystal engineering Crystallography Crystals Intermolecular forces Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Chemische Bindung (DE-588)4009843-6 gnd Kristall (DE-588)4033209-3 gnd |
| subject_GND | (DE-588)4191346-2 (DE-588)4009843-6 (DE-588)4033209-3 |
| title | Intermolecular interactions in crystals fundamentals of crystal engineering |
| title_auth | Intermolecular interactions in crystals fundamentals of crystal engineering |
| title_exact_search | Intermolecular interactions in crystals fundamentals of crystal engineering |
| title_full | Intermolecular interactions in crystals fundamentals of crystal engineering edited by Juan J. Novoa (University of Barcelona, Spain) |
| title_fullStr | Intermolecular interactions in crystals fundamentals of crystal engineering edited by Juan J. Novoa (University of Barcelona, Spain) |
| title_full_unstemmed | Intermolecular interactions in crystals fundamentals of crystal engineering edited by Juan J. Novoa (University of Barcelona, Spain) |
| title_short | Intermolecular interactions in crystals |
| title_sort | intermolecular interactions in crystals fundamentals of crystal engineering |
| title_sub | fundamentals of crystal engineering |
| topic | Crystallography Crystals Intermolecular forces Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Chemische Bindung (DE-588)4009843-6 gnd Kristall (DE-588)4033209-3 gnd |
| topic_facet | Crystallography Crystals Intermolecular forces Zwischenmolekulare Kraft Chemische Bindung Kristall |
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