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Chemical crystallography [[electronic resource] /] / Bryan L. Connelly, editor
| Chemical crystallography [[electronic resource] /] / Bryan L. Connelly, editor |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2010 |
| Descrizione fisica | 1 online resource (178 p.) |
| Disciplina | 548/.3 |
| Altri autori (Persone) | ConnellyBryan L |
| Collana | Chemistry research and applications |
| Soggetto topico | Crystallography |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-61668-513-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Dipicolinic acid, its analogues, and derivatives : aspects of their coordination chemistry / Alvin A. Holder ... [et al.] -- Synthesis and structural characterization of thiopene-functionalized metal dithiolenes / Seth C. Rasmussen and Chad M. Amb -- Crystal chemistry of an atropisomer : conformation, chirality, aromaticity and intermolecular interactions of diphenylguanidine / Manuela Ramos Silva ... [et al.] -- Construction and structure of metal-organic frameworks with specific ion-exchange property / Man-Sheng Chen ... [et al.] -- Substituent effect on the structures of zinc 1,4-benzenedicarboxylate coordination polymers synthesized in dimethyl sulfoxide / Shi-Yao Yang and Xiao-Bin Xu. |
| Record Nr. | UNINA-9910465685603321 |
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemical crystallography [[electronic resource] /] / Bryan L. Connelly, editor
| Chemical crystallography [[electronic resource] /] / Bryan L. Connelly, editor |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2010 |
| Descrizione fisica | 1 online resource (178 p.) |
| Disciplina | 548/.3 |
| Altri autori (Persone) | ConnellyBryan L |
| Collana | Chemistry research and applications |
| Soggetto topico | Crystallography |
| ISBN | 1-61668-513-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Dipicolinic acid, its analogues, and derivatives : aspects of their coordination chemistry / Alvin A. Holder ... [et al.] -- Synthesis and structural characterization of thiopene-functionalized metal dithiolenes / Seth C. Rasmussen and Chad M. Amb -- Crystal chemistry of an atropisomer : conformation, chirality, aromaticity and intermolecular interactions of diphenylguanidine / Manuela Ramos Silva ... [et al.] -- Construction and structure of metal-organic frameworks with specific ion-exchange property / Man-Sheng Chen ... [et al.] -- Substituent effect on the structures of zinc 1,4-benzenedicarboxylate coordination polymers synthesized in dimethyl sulfoxide / Shi-Yao Yang and Xiao-Bin Xu. |
| Record Nr. | UNINA-9910791768203321 |
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemical crystallography / / Bryan L. Connelly, editor
| Chemical crystallography / / Bryan L. Connelly, editor |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2010 |
| Descrizione fisica | 1 online resource (178 p.) |
| Disciplina | 548/.3 |
| Altri autori (Persone) | ConnellyBryan L |
| Collana | Chemistry research and applications |
| Soggetto topico | Crystallography |
| ISBN | 1-61668-513-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Dipicolinic acid, its analogues, and derivatives : aspects of their coordination chemistry / Alvin A. Holder ... [et al.] -- Synthesis and structural characterization of thiopene-functionalized metal dithiolenes / Seth C. Rasmussen and Chad M. Amb -- Crystal chemistry of an atropisomer : conformation, chirality, aromaticity and intermolecular interactions of diphenylguanidine / Manuela Ramos Silva ... [et al.] -- Construction and structure of metal-organic frameworks with specific ion-exchange property / Man-Sheng Chen ... [et al.] -- Substituent effect on the structures of zinc 1,4-benzenedicarboxylate coordination polymers synthesized in dimethyl sulfoxide / Shi-Yao Yang and Xiao-Bin Xu. |
| Record Nr. | UNINA-9910955390203321 |
| New York, : Nova Science Publishers, c2010 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The importance of Pi-interactions in crystal engineering [[electronic resource] ] : frontiers in crystal engineering / / edited by Edward R.T. Tiekink, Júlio Zukerman-Schpector
| The importance of Pi-interactions in crystal engineering [[electronic resource] ] : frontiers in crystal engineering / / edited by Edward R.T. Tiekink, Júlio Zukerman-Schpector |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, 2012 |
| Descrizione fisica | 1 online resource (402 p.) |
| Disciplina | 548/.3 |
| Altri autori (Persone) |
TiekinkEdward R. T
Zukerman-SchpectorJúlio |
| Soggetto topico |
Molecular crystals
Supramolecular organometallic chemistry Crystal growth |
| ISBN |
1-119-94092-3
1-280-59152-8 9786613621351 1-119-94588-7 1-119-94589-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
The Importance of Pi-Interactions in Crystal Engineering; Contents; Preface; List of Contributors; 1 The CH/p Hydrogen Bond: Implication in Crystal Engineering; 1.1 Introduction; 1.1.1 Evidence and the Nature of the CH/p Hydrogen Bond; 1.1.2 Directionality of the CH/p Hydrogen Bond; 1.2 Cooperative Effect of the CH/p Hydrogen Bond; 1.2.1 Cooperative Effect as Evidenced by High-Level Ab Initio MO Calculations; 1.2.2 Cooperative Effect as Evidenced by Periodic Ab Initio MO Calculations; 1.2.3 Cooperative Effect as Evidenced by Stabilisation of Materials in Aromatic Nanochannels
1.2.4 Optical Resolution 1.3 CH/p Hydrogen Bonds in Supramolecular Chemistry; 1.3.1 Crystal Packing; 1.3.2 Lattice Inclusion Type Clathrates; 1.3.3 Cavity Inclusion Type Clathrates; 1.4 Crystallographic Database Analyses; 1.4.1 CH/p Hydrogen Bonds as Evidenced by CSD Analyses; 1.4.2 Systematic CSD Analyses; 1.5 Systematic CSD Analyses of the CH/p Hydrogen Bond; 1.5.1 Method and General Survey of Organic Molecules; 1.5.2 Organometallic Compounds; 1.6 Summary and Outlook; Acknowledgments; References; 2 New Aspects of Aromatic p. . . p and C-H . . . p Interactions in Crystal Engineering 2.1 Introduction 2.1.1 Planar Aromatic Molecules; 2.1.2 Edge-Face (EF) and Offset Face-Face (OFF) Interactions; 2.1.3 Competition between EF and OFF Interactions; 2.1.4 Edge-Edge (EE) Interactions; 2.2 Three-Dimensional Aromatic Structures; 2.2.1 Aryl . . . Aryl Embrace Interactions; 2.2.2 Design of Heteroaromatic Inclusion Hosts; 2.3 Endo,Endo-Facial Dimers; 2.3.1 The Basic P4AE Interaction Motif; 2.3.2 Discrete Endo,Endo-Facial Dimers; 2.3.3 Aggregated Endo,Endo-Facial Dimers; 2.4 Multiply Halogenated Heteroaromatic Molecules; 2.4.1 The p-Halogen Dimer (PHD) Interaction 2.4.2 The PHD Unit in Staircase Inclusion Structures 2.4.3 The PHD Unit in Layer Structures; 2.4.4 Switch from Endo,Endo-Facial Dimer to PHD Unit; 2.5 Expansion of the Endo,Endo-Facial Dimer; 2.5.1 Penannular Guest Enclosure; 2.5.2 Types of Molecular Pens; 2.6 (EF)6 Brick-Like Building Blocks; 2.6.1 Phenylated Heteroaromatic Molecules; 2.6.2 Packing of the Bricks; 2.6.3 Different Inclusion Families and Their Convergence; 2.7 Other Novel Multiple Edge-Face Assemblies; 2.7.1 The (EF)2 Handclasp Interaction; 2.7.2 Formation of Hexameric Inclusion Capsules 2.7.3 Formation of Hexameric Hydrate Clusters 2.8 Other Types of Aryl-Aryl Contacts; 2.8.1 Different OFF Packing Geometries; 2.8.2 Exo,Endo-Facial OFF Interactions; 2.8.3 Exo,Exo-Facial OFF Interactions; 2.8.4 Swivel Interactions; 2.9 Conclusions; Acknowledgments; References; 3 CH-p and p-p Interactions as Contributors to the Guest Binding in Reversible Inclusion and Encapsulation Complexes; 3.1 Introduction; 3.1.1 Theoretical Considerations of Aromatic-Aromatic (p-p) Interactions and CH-p Interactions 3.2 Probing Aromatic-Aromatic (p-p) Interactions and CH-p Interactions with Solid-State Structures of Reversible Inclusion and Encapsulation Complexes |
| Record Nr. | UNINA-9910141316503321 |
| Hoboken, NJ, : Wiley, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
The importance of Pi-interactions in crystal engineering : frontiers in crystal engineering / / edited by Edward R.T. Tiekink, Julio Zukerman-Schpector
| The importance of Pi-interactions in crystal engineering : frontiers in crystal engineering / / edited by Edward R.T. Tiekink, Julio Zukerman-Schpector |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | Hoboken, NJ, : Wiley, 2012 |
| Descrizione fisica | 1 online resource (402 p.) |
| Disciplina | 548/.3 |
| Altri autori (Persone) |
TiekinkEdward R. T
Zukerman-SchpectorJulio |
| Soggetto topico |
Molecular crystals
Supramolecular organometallic chemistry Crystal growth |
| ISBN |
9786613621351
9781119940920 1119940923 9781280591525 1280591528 9781119945888 1119945887 9781119945895 1119945895 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
The Importance of Pi-Interactions in Crystal Engineering; Contents; Preface; List of Contributors; 1 The CH/p Hydrogen Bond: Implication in Crystal Engineering; 1.1 Introduction; 1.1.1 Evidence and the Nature of the CH/p Hydrogen Bond; 1.1.2 Directionality of the CH/p Hydrogen Bond; 1.2 Cooperative Effect of the CH/p Hydrogen Bond; 1.2.1 Cooperative Effect as Evidenced by High-Level Ab Initio MO Calculations; 1.2.2 Cooperative Effect as Evidenced by Periodic Ab Initio MO Calculations; 1.2.3 Cooperative Effect as Evidenced by Stabilisation of Materials in Aromatic Nanochannels
1.2.4 Optical Resolution 1.3 CH/p Hydrogen Bonds in Supramolecular Chemistry; 1.3.1 Crystal Packing; 1.3.2 Lattice Inclusion Type Clathrates; 1.3.3 Cavity Inclusion Type Clathrates; 1.4 Crystallographic Database Analyses; 1.4.1 CH/p Hydrogen Bonds as Evidenced by CSD Analyses; 1.4.2 Systematic CSD Analyses; 1.5 Systematic CSD Analyses of the CH/p Hydrogen Bond; 1.5.1 Method and General Survey of Organic Molecules; 1.5.2 Organometallic Compounds; 1.6 Summary and Outlook; Acknowledgments; References; 2 New Aspects of Aromatic p. . . p and C-H . . . p Interactions in Crystal Engineering 2.1 Introduction 2.1.1 Planar Aromatic Molecules; 2.1.2 Edge-Face (EF) and Offset Face-Face (OFF) Interactions; 2.1.3 Competition between EF and OFF Interactions; 2.1.4 Edge-Edge (EE) Interactions; 2.2 Three-Dimensional Aromatic Structures; 2.2.1 Aryl . . . Aryl Embrace Interactions; 2.2.2 Design of Heteroaromatic Inclusion Hosts; 2.3 Endo,Endo-Facial Dimers; 2.3.1 The Basic P4AE Interaction Motif; 2.3.2 Discrete Endo,Endo-Facial Dimers; 2.3.3 Aggregated Endo,Endo-Facial Dimers; 2.4 Multiply Halogenated Heteroaromatic Molecules; 2.4.1 The p-Halogen Dimer (PHD) Interaction 2.4.2 The PHD Unit in Staircase Inclusion Structures 2.4.3 The PHD Unit in Layer Structures; 2.4.4 Switch from Endo,Endo-Facial Dimer to PHD Unit; 2.5 Expansion of the Endo,Endo-Facial Dimer; 2.5.1 Penannular Guest Enclosure; 2.5.2 Types of Molecular Pens; 2.6 (EF)6 Brick-Like Building Blocks; 2.6.1 Phenylated Heteroaromatic Molecules; 2.6.2 Packing of the Bricks; 2.6.3 Different Inclusion Families and Their Convergence; 2.7 Other Novel Multiple Edge-Face Assemblies; 2.7.1 The (EF)2 Handclasp Interaction; 2.7.2 Formation of Hexameric Inclusion Capsules 2.7.3 Formation of Hexameric Hydrate Clusters 2.8 Other Types of Aryl-Aryl Contacts; 2.8.1 Different OFF Packing Geometries; 2.8.2 Exo,Endo-Facial OFF Interactions; 2.8.3 Exo,Exo-Facial OFF Interactions; 2.8.4 Swivel Interactions; 2.9 Conclusions; Acknowledgments; References; 3 CH-p and p-p Interactions as Contributors to the Guest Binding in Reversible Inclusion and Encapsulation Complexes; 3.1 Introduction; 3.1.1 Theoretical Considerations of Aromatic-Aromatic (p-p) Interactions and CH-p Interactions 3.2 Probing Aromatic-Aromatic (p-p) Interactions and CH-p Interactions with Solid-State Structures of Reversible Inclusion and Encapsulation Complexes |
| Record Nr. | UNINA-9910826322103321 |
| Hoboken, NJ, : Wiley, 2012 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Polymorphism in molecular crystals [[electronic resource] /] / Joel Bernstein
| Polymorphism in molecular crystals [[electronic resource] /] / Joel Bernstein |
| Autore | Bernstein Joel <1941-2019.> |
| Pubbl/distr/stampa | Oxford, : Clarendon Press |
| Descrizione fisica | 1 online resource (429 p.) |
| Disciplina | 548/.3 |
| Collana | International Union of Crystallography monographs on crystallography |
| Soggetto topico |
Polymorphism (Crystallography)
Molecular crystals |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-34127-4
0-19-154501-5 9786611341275 0-19-923656-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; 1 Introduction and historical background; 1.1 Introduction; 1.2 Definitions; 1.2.1 Polymorphism; 1.2.2 Pseudopolymorphism, solvates, and hydrates; 1.2.3 Conventions for naming polymorphs; 1.3 Is this material polymorphic?; 1.3.1 Occurrence of polymorphism; 1.3.2 Literature sources of polymorphic compounds; 1.3.3 Polymorphic compounds in the Cambridge Structural Database; 1.3.4 Powder Diffraction File; 1.3.5 Patent literature; 1.3.6 Polymorphism of elements and inorganic compounds; 1.3.7 Polymorphism in macromolecular crystals; 1.4 Historical perspective
1.5 Commercial/industrial importance of polymorphism-some additional comments2 Fundamentals; 2.1 Introduction; 2.2 Thermodynamics of polymorphic molecular crystals; 2.2.1 The Phase Rule; 2.2.2 Thermodynamic relations in polymorphs; 2.2.3 Energy vs temperature diagrams-the Gibbs free energy; 2.2.4 Enantiotropism and monotropism; 2.2.5 Phase diagrams in terms of pressure and temperature; 2.2.6 Heat-of-transition rule; 2.2.7 Heat-of-fusion rule; 2.2.8 Entropy-of-fusion rule; 2.2.9 Heat-capacity rule; 2.2.10 Density rule; 2.2.11 Infrared rule 2.3 Kinetic factors determining the formation of polymorphic modifications2.4 Structural fundamentals; 2.4.1 Form vs habit; 2.4.2 Structural characterization and comparison of polymorphic systems; 2.4.3 Presentation of polymorphic structures for comparison; 3 Controlling the polymorphic form obtained; 3.1 General considerations; 3.2 Aggregation and nucleation; 3.3 Thermodynamic vs kinetic crystallization conditions; 3.4 Monotropism, enantiotropism, and crystallization strategy; 3.5 Concomitant polymorphs; 3.5.1 Crystallization methods and conditions 3.5.2 Examples of different classes of compounds3.5.3 The structural approach; 3.6 Disappearing polymorphs; 3.7 Control of polymorphic crystallization by design; 4 Analytical techniques for studying and characterizing polymorphs; 4.1 Introduction; 4.2 Optical/hot stage microscopy; 4.3 Thermal methods; 4.4 X-ray crystallography; 4.5 Infrared spectroscopy; 4.6 Raman spectroscopy; 4.7 Solid state nuclear magnetic resonance (SSNMR) spectroscopy; 4.8 Scanning electron microscopy; 4.9 Atomic force microscopy (AFM) and scanning tunnelling microscopy (STM); 4.10 Density measurements 4.11 New technologies and 'hyphenated techniques'4.12 Are two samples polymorphs of the same compound?; 4.13 Concluding remarks; 5 Conformational polymorphism: intra- and intermolecular energetics; 5.1 Introduction; 5.2 Molecular shape and energetics; 5.3 Intermolecular interactions and energetics; 5.4 The search for examples of conformational polymorphism; 5.5 Presenting and comparing conformational polymorphs; 5.6 Some examples of conformational polymorphism; 5.7 What are conformational polymorphs good for?; 5.8 Computational studies of the energetics of polymorphic systems 5.9 Some exemplary studies of conformational polymorphism |
| Record Nr. | UNINA-9910465109503321 |
Bernstein Joel <1941-2019.>
|
||
| Oxford, : Clarendon Press | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Polymorphism in molecular crystals [[electronic resource] /] / Joel Bernstein
| Polymorphism in molecular crystals [[electronic resource] /] / Joel Bernstein |
| Autore | Bernstein Joel <1941-2019.> |
| Pubbl/distr/stampa | Oxford, : Clarendon Press |
| Descrizione fisica | 1 online resource (429 p.) |
| Disciplina | 548/.3 |
| Collana | International Union of Crystallography monographs on crystallography |
| Soggetto topico |
Polymorphism (Crystallography)
Molecular crystals |
| ISBN |
1-281-34127-4
0-19-154501-5 9786611341275 0-19-923656-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; 1 Introduction and historical background; 1.1 Introduction; 1.2 Definitions; 1.2.1 Polymorphism; 1.2.2 Pseudopolymorphism, solvates, and hydrates; 1.2.3 Conventions for naming polymorphs; 1.3 Is this material polymorphic?; 1.3.1 Occurrence of polymorphism; 1.3.2 Literature sources of polymorphic compounds; 1.3.3 Polymorphic compounds in the Cambridge Structural Database; 1.3.4 Powder Diffraction File; 1.3.5 Patent literature; 1.3.6 Polymorphism of elements and inorganic compounds; 1.3.7 Polymorphism in macromolecular crystals; 1.4 Historical perspective
1.5 Commercial/industrial importance of polymorphism-some additional comments2 Fundamentals; 2.1 Introduction; 2.2 Thermodynamics of polymorphic molecular crystals; 2.2.1 The Phase Rule; 2.2.2 Thermodynamic relations in polymorphs; 2.2.3 Energy vs temperature diagrams-the Gibbs free energy; 2.2.4 Enantiotropism and monotropism; 2.2.5 Phase diagrams in terms of pressure and temperature; 2.2.6 Heat-of-transition rule; 2.2.7 Heat-of-fusion rule; 2.2.8 Entropy-of-fusion rule; 2.2.9 Heat-capacity rule; 2.2.10 Density rule; 2.2.11 Infrared rule 2.3 Kinetic factors determining the formation of polymorphic modifications2.4 Structural fundamentals; 2.4.1 Form vs habit; 2.4.2 Structural characterization and comparison of polymorphic systems; 2.4.3 Presentation of polymorphic structures for comparison; 3 Controlling the polymorphic form obtained; 3.1 General considerations; 3.2 Aggregation and nucleation; 3.3 Thermodynamic vs kinetic crystallization conditions; 3.4 Monotropism, enantiotropism, and crystallization strategy; 3.5 Concomitant polymorphs; 3.5.1 Crystallization methods and conditions 3.5.2 Examples of different classes of compounds3.5.3 The structural approach; 3.6 Disappearing polymorphs; 3.7 Control of polymorphic crystallization by design; 4 Analytical techniques for studying and characterizing polymorphs; 4.1 Introduction; 4.2 Optical/hot stage microscopy; 4.3 Thermal methods; 4.4 X-ray crystallography; 4.5 Infrared spectroscopy; 4.6 Raman spectroscopy; 4.7 Solid state nuclear magnetic resonance (SSNMR) spectroscopy; 4.8 Scanning electron microscopy; 4.9 Atomic force microscopy (AFM) and scanning tunnelling microscopy (STM); 4.10 Density measurements 4.11 New technologies and 'hyphenated techniques'4.12 Are two samples polymorphs of the same compound?; 4.13 Concluding remarks; 5 Conformational polymorphism: intra- and intermolecular energetics; 5.1 Introduction; 5.2 Molecular shape and energetics; 5.3 Intermolecular interactions and energetics; 5.4 The search for examples of conformational polymorphism; 5.5 Presenting and comparing conformational polymorphs; 5.6 Some examples of conformational polymorphism; 5.7 What are conformational polymorphs good for?; 5.8 Computational studies of the energetics of polymorphic systems 5.9 Some exemplary studies of conformational polymorphism |
| Record Nr. | UNINA-9910792255003321 |
|
Bernstein Joel <1941-2019.>
|
||
| Oxford, : Clarendon Press | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Polymorphism in molecular crystals / / Joel Bernstein
| Polymorphism in molecular crystals / / Joel Bernstein |
| Autore | Bernstein Joel <1941-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Oxford, : Clarendon Press |
| Descrizione fisica | 1 online resource (429 p.) |
| Disciplina | 548/.3 |
| Collana | International Union of Crystallography monographs on crystallography |
| Soggetto topico |
Polymorphism (Crystallography)
Molecular crystals |
| ISBN |
1-281-34127-4
0-19-154501-5 9786611341275 0-19-923656-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; 1 Introduction and historical background; 1.1 Introduction; 1.2 Definitions; 1.2.1 Polymorphism; 1.2.2 Pseudopolymorphism, solvates, and hydrates; 1.2.3 Conventions for naming polymorphs; 1.3 Is this material polymorphic?; 1.3.1 Occurrence of polymorphism; 1.3.2 Literature sources of polymorphic compounds; 1.3.3 Polymorphic compounds in the Cambridge Structural Database; 1.3.4 Powder Diffraction File; 1.3.5 Patent literature; 1.3.6 Polymorphism of elements and inorganic compounds; 1.3.7 Polymorphism in macromolecular crystals; 1.4 Historical perspective
1.5 Commercial/industrial importance of polymorphism-some additional comments2 Fundamentals; 2.1 Introduction; 2.2 Thermodynamics of polymorphic molecular crystals; 2.2.1 The Phase Rule; 2.2.2 Thermodynamic relations in polymorphs; 2.2.3 Energy vs temperature diagrams-the Gibbs free energy; 2.2.4 Enantiotropism and monotropism; 2.2.5 Phase diagrams in terms of pressure and temperature; 2.2.6 Heat-of-transition rule; 2.2.7 Heat-of-fusion rule; 2.2.8 Entropy-of-fusion rule; 2.2.9 Heat-capacity rule; 2.2.10 Density rule; 2.2.11 Infrared rule 2.3 Kinetic factors determining the formation of polymorphic modifications2.4 Structural fundamentals; 2.4.1 Form vs habit; 2.4.2 Structural characterization and comparison of polymorphic systems; 2.4.3 Presentation of polymorphic structures for comparison; 3 Controlling the polymorphic form obtained; 3.1 General considerations; 3.2 Aggregation and nucleation; 3.3 Thermodynamic vs kinetic crystallization conditions; 3.4 Monotropism, enantiotropism, and crystallization strategy; 3.5 Concomitant polymorphs; 3.5.1 Crystallization methods and conditions 3.5.2 Examples of different classes of compounds3.5.3 The structural approach; 3.6 Disappearing polymorphs; 3.7 Control of polymorphic crystallization by design; 4 Analytical techniques for studying and characterizing polymorphs; 4.1 Introduction; 4.2 Optical/hot stage microscopy; 4.3 Thermal methods; 4.4 X-ray crystallography; 4.5 Infrared spectroscopy; 4.6 Raman spectroscopy; 4.7 Solid state nuclear magnetic resonance (SSNMR) spectroscopy; 4.8 Scanning electron microscopy; 4.9 Atomic force microscopy (AFM) and scanning tunnelling microscopy (STM); 4.10 Density measurements 4.11 New technologies and 'hyphenated techniques'4.12 Are two samples polymorphs of the same compound?; 4.13 Concluding remarks; 5 Conformational polymorphism: intra- and intermolecular energetics; 5.1 Introduction; 5.2 Molecular shape and energetics; 5.3 Intermolecular interactions and energetics; 5.4 The search for examples of conformational polymorphism; 5.5 Presenting and comparing conformational polymorphs; 5.6 Some examples of conformational polymorphism; 5.7 What are conformational polymorphs good for?; 5.8 Computational studies of the energetics of polymorphic systems 5.9 Some exemplary studies of conformational polymorphism |
| Record Nr. | UNINA-9910953890103321 |
|
Bernstein Joel <1941->
|
||
| Oxford, : Clarendon Press | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
X-ray charge densities and chemical bonding [[electronic resource] /] / Philip Coppens
| X-ray charge densities and chemical bonding [[electronic resource] /] / Philip Coppens |
| Autore | Coppens Philip |
| Pubbl/distr/stampa | [Chester, England], : International Union of Crystallography ; Oxford |
| Descrizione fisica | 1 online resource (373 p.) |
| Disciplina | 548/.3 |
| Collana | International Union of Crystallography texts on crystallography |
| Soggetto topico |
X-ray crystallography
Chemical bonds Electron distribution |
| Soggetto genere / forma | Electronic books. |
| ISBN |
0-19-756087-3
1-280-52811-7 9786610528110 0-19-535694-2 1-4294-1461-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Chapter 1 Scattering of X-rays and Neutrons; Chapter 2 The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams; Chapter 3 Chemical Bonding and the X-ray Scattering Formalism; Chapter 4 Least-Squares Methods and Their Use in Charge Density Analysis; Chapter 5 Fourier Methods and Maximum Entropy Enhancement; Chapter 6 Space Partitioning and Topological Analysis of the Total Charge Density; Chapter 7 The Electrostatic Moments of a Charge Distribution; Chapter 8 X-ray Diffraction and the Electrostatic Potential
Chapter 9 The Electron Density and the Lattice Energy of CrystalsChapter 10 Charge Density Studies of Transition Metal Compounds; Chapter 11 The Charge Density in Extended Solids; Chapter 12 Electron Density Studies of Molecular Crystals; Appendix A: Tensor Notation; Appendix B: Symmetry and Symmetry Restrictions; Appendix C: The 50% Probability Ellipsoid; Appendix D: Spherical Harmonic Functions; Appendix E: Products of Spherical Harmonic Functions; Appendix F: Energy-Optimized Single-ζ Slater Values for Subshells of Isolated Atoms; Appendix G: Fourier-Bessel Transforms Appendix H: Evaluation of the Integrals A[sub(N)],[sub(l)[sub(1)]][sub(l)[sub(2)]][sub(k)](Z, R) Occurring in the Expression for the Peripheral Contribution to the Electrostatic PropertiesAppendix I: The Matrix M[sup(-1)] Relating d-Orbital Occupancies P[sub(ij)] to Multipole Populations P[sub(lmp)]; Appendix J: The Interaction Between Two Nonoverlapping Charge Distributions; Appendix K: Conversion Factors; Appendix L: Selected Exercises; References; Index |
| Record Nr. | UNINA-9910450681603321 |
|
Coppens Philip
|
||
| [Chester, England], : International Union of Crystallography ; Oxford | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
X-ray charge densities and chemical bonding [[electronic resource] /] / Philip Coppens
| X-ray charge densities and chemical bonding [[electronic resource] /] / Philip Coppens |
| Autore | Coppens Philip |
| Pubbl/distr/stampa | [Chester, England], : International Union of Crystallography ; Oxford |
| Descrizione fisica | 1 online resource (373 p.) |
| Disciplina | 548/.3 |
| Collana | International Union of Crystallography texts on crystallography |
| Soggetto topico |
X-ray crystallography
Chemical bonds Electron distribution |
| ISBN |
0-19-756087-3
1-280-52811-7 9786610528110 0-19-535694-2 1-4294-1461-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Contents; Chapter 1 Scattering of X-rays and Neutrons; Chapter 2 The Effect of Thermal Vibrations on the Intensities of the Diffracted Beams; Chapter 3 Chemical Bonding and the X-ray Scattering Formalism; Chapter 4 Least-Squares Methods and Their Use in Charge Density Analysis; Chapter 5 Fourier Methods and Maximum Entropy Enhancement; Chapter 6 Space Partitioning and Topological Analysis of the Total Charge Density; Chapter 7 The Electrostatic Moments of a Charge Distribution; Chapter 8 X-ray Diffraction and the Electrostatic Potential
Chapter 9 The Electron Density and the Lattice Energy of CrystalsChapter 10 Charge Density Studies of Transition Metal Compounds; Chapter 11 The Charge Density in Extended Solids; Chapter 12 Electron Density Studies of Molecular Crystals; Appendix A: Tensor Notation; Appendix B: Symmetry and Symmetry Restrictions; Appendix C: The 50% Probability Ellipsoid; Appendix D: Spherical Harmonic Functions; Appendix E: Products of Spherical Harmonic Functions; Appendix F: Energy-Optimized Single-ζ Slater Values for Subshells of Isolated Atoms; Appendix G: Fourier-Bessel Transforms Appendix H: Evaluation of the Integrals A[sub(N)],[sub(l)[sub(1)]][sub(l)[sub(2)]][sub(k)](Z, R) Occurring in the Expression for the Peripheral Contribution to the Electrostatic PropertiesAppendix I: The Matrix M[sup(-1)] Relating d-Orbital Occupancies P[sub(ij)] to Multipole Populations P[sub(lmp)]; Appendix J: The Interaction Between Two Nonoverlapping Charge Distributions; Appendix K: Conversion Factors; Appendix L: Selected Exercises; References; Index |
| Record Nr. | UNINA-9910777311903321 |
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Coppens Philip
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| [Chester, England], : International Union of Crystallography ; Oxford | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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