LEADER 05153nam 22006374a 450 001 9910840784603321 005 20230721030222.0 010 $a1-280-85446-4 010 $a9786610854462 010 $a3-527-61011-1 010 $a3-527-60965-2 035 $a(CKB)1000000000376815 035 $a(EBL)481625 035 $a(OCoLC)86254280 035 $a(SSID)ssj0000195794 035 $a(PQKBManifestationID)11190637 035 $a(PQKBTitleCode)TC0000195794 035 $a(PQKBWorkID)10131649 035 $a(PQKB)11583344 035 $a(MiAaPQ)EBC481625 035 $a(EXLCZ)991000000000376815 100 $a20070906d2007 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aMaking crystals by design$b[electronic resource] $emethods, techniques and applications /$fedited by Dario Braga and Fabrizia Grepioni 210 $aWeinheim $cWiley-VCH$dc2007 215 $a1 online resource (363 p.) 300 $aDescription based upon print version of record. 311 $a3-527-31506-3 320 $aIncludes bibliographical references and index. 327 $aMaking Crystals by Design; List of Contents; Preface; List of Contributors; 1 Geometry and Energetics; 1.1 Supramolecular Interactions: Energetic Considerations; 1.1.1 Introduction; 1.1.2 Enthalpy; 1.1.2.1 The Quantistic Approach: Molecular Orbital (MO) Theory; 1.1.2.2 The Quantistic Approach: Density Functional Theory (DFT); 1.1.2.3 The Quantistic Approach: the Crystal Orbital Method; 1.1.2.4 The Classical Approach: Vibrational and Nonbonded ("Force Field") Energies; 1.1.2.5 Semi-classical Approaches: the SCDS-Pixel Method; 1.1.2.6 Supramolecular Energies; 1.1.3 Entropy 327 $a1.1.3.1 Statistical and Classical Entropy1.1.3.2 Lattice Dynamics [15] and Lattice Vibration Frequencies; 1.1.3.3 Entropy and Dynamic Simulation; 1.1.4 Free Energy; 1.1.4.1 Complexation and Evaporation/Sublimation; 1.1.4.2 Melting and Polymorphism; 1.1.5 Tutorial Examples; 1.1.5.1 Dimerization Energies, a Scale of Intermolecular Interactions; 1.1.5.2 Calculation of Lattice Energies, Force Field Methods versus Pixel; 1.1.5.3 Energy Partitioning by Pixel; 1.1.5.4 Analysis of Crystal Structures 327 $a1.2 Understanding the Nature of the Intermolecular Interactions in Molecular Crystals. A Theoretical Perspective1.2.1 Introduction; 1.2.2 Intermolecular Interactions; 1.2.2.1 Interactions and Bonds: When Do Intermolecular Interactions Become Bonds?; 1.2.2.2 The Nature of the Intermolecular Interactions; 1.2.2.3 Types of Intermolecular Interactions and Intermolecular Bonds Found in Molecular Crystals; 1.2.2.4 Hydrogen Bonds; 1.2.2.5 Existence of Intermolecular Bonds in Crystals; 1.2.2.6 Intermolecular Bonds in Crystals; 1.2.3 Summary; 1.3 Networks, Topologies, and Entanglements 327 $a1.3.1 Introduction1.3.2 Rationalization and Simplification of the Extended Structures; 1.3.3 Topological Classification of Networks; 1.3.3.1 Nomenclature for Single Nets: Schla?fli and Vertex Symbols; 1.3.3.2 Tiling Theory and Topological Approaches to Making Crystals; 1.3.3.3 Self-catenated Networks; 1.3.4 Entangled Systems; 1.3.4.1 Types of Entanglements; 1.3.4.2 Interpenetrating Networks; 1.3.4.3 Polycatenated Networks; 1.3.4.4 Borromean Networks; 1.3.4.5 Other Entanglements; 1.3.5 Conclusions; 2 Design and Reactivity; 2.1 Prediction of Reactivity in Solid-state Chemistry 327 $a2.1.1 Introduction2.1.2 Topochemistry and Topotaxy; 2.1.3 Far-reaching Molecular Migrations in Solid-state Reactions (AFM, GID, SNOM) and Experimental Solid-state Mechanism; 2.1.4 Face Selectivity of Reactivity; 2.1.5 Some of the Important Failures of Topochemistry and Their Remedy by the Experimental Mechanism; 2.1.6 Molecular Migrations in the Absence of Severe Local Pressure; 2.1.7 Multiple Cleavage Planes; 2.1.8 Various Types of Cleavage Planes; 2.1.9 Channels; 2. 1.10 Closed Voids; 2. 1.11 Interpretation of Some Recent Literature Data 327 $a2. 1.12 Applications in Addition to Solid-state Syntheses 330 $aAn excellent overview of the manifold aspects of modern crystal engineering. From design and preparation to spectroscopy and applications, this handbook both covers and evaluates all aspects of crystal engineering. Clearly structured, it provides an overview of the current status as seen from its various angles as well as a comparison of different techniques and applications.An essential source of high quality information for everyone working in this booming and interdisciplinary field: spectroscopists, physical and inorganic chemists as well as materials scientists working in nanotechnolo 606 $aCrystals 606 $aCrystal growth 606 $aCrystallography 615 0$aCrystals. 615 0$aCrystal growth. 615 0$aCrystallography. 676 $a548 701 $aBraga$b Dario$077806 701 $aGrepioni$b Fabrizia$080499 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910840784603321 996 $aMaking crystals by design$94134784 997 $aUNINA