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1. |
Record Nr. |
UNINA990006358570403321 |
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Autore |
Di Renzo, Francesco |
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Titolo |
I contratti della pubblica amministrazione / Francesco Di Renzo |
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Pubbl/distr/stampa |
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Descrizione fisica |
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Collana |
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Teoria e pratica del diritto . Sez. 4 , Diritto amministrativo ; 2 |
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Disciplina |
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Locazione |
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Collocazione |
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DP XXIX-96 |
XX 25 (2) |
XXVIII 120 |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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2. |
Record Nr. |
UNINA9910144297003321 |
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Titolo |
Modern cyclophane chemistry [[electronic resource] /] / Rolf Gleiter, Henning Hopf, eds |
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Pubbl/distr/stampa |
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Weinheim, : Wiley-VCH |
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[Chichester, : John Wiley], c2004 |
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ISBN |
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1-280-51992-4 |
9786610519927 |
3-527-60396-4 |
3-527-60463-4 |
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Descrizione fisica |
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1 online resource (588 p.) |
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Altri autori (Persone) |
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GleiterRolf <1936-> |
HopfHenning <1940-> |
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Disciplina |
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Soggetti |
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Cyclophanes |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Description based upon print version of record. |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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Modern Cyclophane Chemistry; Contents; Preface; List of Contributors; 1 Cyclophynes; 1.1 Introduction; 1.2 Orthocyclophynes and Related Systems; 1.2.1 Planar Dehydrobenzoannulenes; 1.2.2 Nonplanar Orthocyclophynes; 1.3 Metacyclophynes and Related Systems; 1.4 Paracyclophynes and 1,3,5-Bridged Cyclophynes; 1.5 Concluding Remarks; 1.6 Acknowledgement; 1.7 References; 2 Hetera (Cyclo-)phanes; 2.1 Introduction; 2.1.1 Selection of Topics Presented; 2.1.2 Definitions; 2.1.3 Why Conduct a Survey on Heteraphanes?; 2.2 Heteraphanes; 2.2.1 Planar Chiral and Helical Chiral Phanes |
2.2.1.1 Design of Phanes with Planar and Helical Chirality2.2.1.2 Hetera [2.2]Metacyclophanes; 2.2.1.3 Planar Chiral [2.2]Metacyclophanes; 2.2.1.4 Planar Chiral Hetera [n]Para- and Hetera [n]Metacyclophanes; 2.2.1.5 Dioxa [2.2]Phanes and Oxaza [2.2]Phanes; 2.2.1.6 Enantiomer Separations; 2.2.1.7 Strongly Helical Heteraphanes; 2.2.2 Catenanes, Rotaxanes, and Knotanes of the Heteraphane Type; 2.2.2.1 Template Synthesis of Rotaxanes Using Cyclophane Wheels; 2.2.2.2 Higher Order |
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[n]Rotaxanes via Non-ionic Template Effect; 2.2.2.3 Combination of Anionic and Non-ionic Template |
2.2.2.4 Molecular Knots and Similar Macrocycles of the Heteraphane Type2.2.3 Further Heteraphanes, Metallaphanes and Supramolecular Phanes; 2.3 Conclusions; 2.4 Acknowledgement; 2.5 References; 3 Highly Strained Cyclophanes; 3.1 Introduction; 3.2 [n]Metacyclophanes; 3.2.1 Synthesis; 3.2.2 Structures and Physical Properties; 3.2.3 Reactions of Strained [n]Metacyclophanes; 3.2.3.1 Thermal and Photochemical Reactions; 3.2.3.2 Addition Reactions; 3.2.3.3 Reactions with Electrophiles; 3.2.3.4 Reactions with Nucleophiles; 3.3 [n]Paracyclophanes; 3.3.1 Synthesis |
3.3.2 Structures and Physical Properties3.3.3 Reactions of Strained [n]Paracyclophanes; 3.3.3.1 Thermal and Photochemical Reactions; 3.3.3.2 Reactions with Electrophiles; 3.3.3.3 Diels-Alder and Other Reactions; 3.3.3.4 Kinetic Stabilization of [4]Paracyclophane Systems; 3.4 Aromaticity of Bent Benzene Rings; 3.5 Cyclophanes containing Polycyclic Aromatic Rings: (2,7)Pyrenophanes; 3.6 [1.1]Paracyclophanes; 3.6.1 Synthesis; 3.6.2 Kinetic Stabilization of [1.1]Paracyclophane Systems; 3.6.3 Structures and Physical Properties; 3.7 References and Notes; 4 Superphanes; 4.1 Introduction |
4.2 [n(2)]Cyclopropenonophanes4.2.1 Synthesis; 4.3 Superbridged Cyclopropenyliophanes; 4.4 C(4)-Superphanes; 4.4.1 Properties of Cyclobutadieno Superphanes; 4.4.2 Oxidative Demetallations; 4.5 C(5)-Superphanes; 4.6 Superbridged Benzene Rings; 4.7 Concluding Remarks; 4.8 Acknowledgement; 4.9 References; 5 Carbon-Bridged Ferrocenophanes; 5.1 Introduction; 5.2 Nomenclature; 5.3 Mononuclear Carbon-Bridged Ferrocenophanes; 5.3.1 [1]Ferrocenophanes; 5.3.2 [2]Ferrocenophanes; 5.3.3 [3]Ferrocenophanes; 5.3.4 [4]Ferrocenophanes; 5.3.5 [5]Ferrocenophanes; 5.3.6 [m]Ferrocenophanes (m>5) |
5.3.7 Multiply-Bridged Mononuclear Ferrocenophanes ([m](n)Ferrocenophanes) |
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Sommario/riassunto |
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Here, the editors Rolf Gleiter and Henning Hopf present an excellent overview of all the important aspects and latest results in cyclophane chemistry. Clearly structured and covering the entire range, the book introduces readers to the most recent research in the field. Twenty chapters, written by well-known scientists, cover in particular:- synthesis of carbo- and heterocyclic cyclophanes and metallocenophanes,- structural and spectroscopic properties of cyclophanes,- current and future applications in synthesis and material science,- novel reactions of cyclophanes,- use o |
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3. |
Record Nr. |
UNINA9910143194903321 |
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Autore |
Young David C. <1964-> |
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Titolo |
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
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Pubbl/distr/stampa |
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ISBN |
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1-280-54168-7 |
9786610541683 |
0-470-88008-2 |
0-471-45843-0 |
0-471-22065-5 |
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Descrizione fisica |
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1 online resource (408 p.) |
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Disciplina |
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Soggetti |
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Chemistry - Computer simulation |
Chemistry - Data processing |
Chemistry - Mathematics |
Electronic books. |
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Lingua di pubblicazione |
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Formato |
Materiale a stampa |
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Livello bibliografico |
Monografia |
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Note generali |
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Nota di bibliografia |
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Includes bibliographical references and index. |
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Nota di contenuto |
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CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction |
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density |
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Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields |
6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule |
9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules |
12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography |
14. The Importance of Symmetry |
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Sommario/riassunto |
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A practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems.Provides nonmathematical explanations of advanced topics in computational chemistry.Focuses on when and how to apply different computational techniques.Addresses computational chemistry connections to biochemical systems and polymers.Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.<li |
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