Structure correlation . Volume 1 [[electronic resource] /] / edited by Hans-Beat Bürgi and Jack D. Dunitz

• Pubblicazione: Weinheim ; ; New York, : VCH, c1994
• Descrizione fisica: 1 online resource (921 p.)
• Disciplina: 541.22; 541.3
• Soggetto topico: Crystallography; Molecular structure
• Altri autori: BürgiHans-Beat DunitzJack D
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: Structure Correlation; Contents; Part I Basics; 1 Molecular Structure and Coordinate Systems; 1.1 Molecules and Molecular Fragments; 1.2 Positional Coordinates; 1.2.1 Crystal Coordinates; 1.2.2 Linear Transformations; 1.2.3 Symmetry Transformations; 1.2.4 Molecule or Fragment Centered Coordinate Systems; 1.3 Invariants of Molecular or Fragment Structure; 1.3.1 Internal Coordinates; 1.3.2 Distance Geometry; 1.4 External or Internal Coordinates?; 1.4.1 Superposition of Molecules; 1.4.2 Configuration Space; 1.4.3 Deformation Coordinates and Reference Structures ; 1.4.4 Linear Transformations in Configuration Space2 Symmetry Aspects of Structure Correlation; 2.1 Introduction; 2.2 Permutation Groups and Point Group Symmetries; 2.3 Symmetry Coordinates, a Simple Example and some Generalizations Related to Point Group Symmetry; 2.4 Symmetry Aspects of Specific Types of Molecule; 2.4.1 Tetrahedral MX4, Molecules and Degenerate Irreducible Representations; 2.4.2 MX5 Molecules; 2.4.3 MX6 Molecules; 2.4.4 Out-of-Plane Deformations of Five-Membered Rings; 2.4.5 Out-of-Plane Deformations of Six-Membered Rings ; 2.5 Configuration Spaces for Molecules with Several Symmetrical Reference Structures2.6 Internal Rotation in Non-Rigid Molecules; 2.6.1 Ethane, One Internal Rotational Degree of Freedom; 2.6.2 Simplified Symmetry Analysis of Conformationally Flexible Molecules; 2.6.3 Two Internal Rotational Degrees of Freedom; 2.6.4 Three Internal Rotational Degrees of Freedom; 2.6.5 Four Internal Degrees of Freedom: Tetraphenylmethane and Cognate Molecules; 2.7 Summary; 3 Crystallographic Databases: Search and Retrieval of Information from the Cambridge Structural Database; 3.1 Introduction ; 3.2 Crystallographic Databases3.2.1 Overview; 3.2.2 The Metals Crystallographic Data File (MCDF); 3.2.3 The Inorganic Crystal Structure Database (ICSD); 3.2.4 The Cambridge Structural Database (CSD); 3.2.5 The Protein Data Bank (PDB); 3.2.6 Areas of Structural Overlap; 3.2.7 Data Acquisition and Data Integrity; 3.3 Overview of the Cambridge Structural Database (CSD); 3.3.1 Coverage; 3.3.2 The Reference Code System; 3.3.3 Information Content; 3.3.4 Checking and Evaluation; 3.3.5 Registration and Archiving; 3.3.6 Database Statistics; 3.4 The CSD Software Systems ; 3.5 Bibliographic, Numerical, and Chemical Searching3.5.1 The Query Language; 3.5.2 Numerical Information Items; 3.5.3 Text Information Items; 3.5.4 Molecular Formula Information Items; 3.5.5 2D Chemical Connectivity Information; 3.5.6 Bit-encoded Information Items; 3.5.7 Chemical Similarity Searching; 3.5.8 Interactive Menu-driven Graphics; 3.6 3D Searching and Geometry Tabulations; 3.6.1 Overview of the GSTAT Program; 3.6.2 Location of Fragments in GSTAT; 3.6.3 Calculation of Fragment Geometry; 3.6.4 Fragment Selection: the 3D Search Process; 3.6.5 Tabulation of Fragment Geometry ; 3.6.6 The CSD Version 5 Upgrade
• Sommario/riassunto: This book leaves the conventional view of chemical structures far behind: it demonstrates how a wealth of valuable, but hitherto unused information can be extracted from available structural data. For example, a single structure determination does not reveal much about a reaction pathway, but a sufficiently large number of comparable structures does. Finding the 'right' question is as important as is the intelligent use of crystallographic databases.Contributions by F.H. Allen, T.L. Blundell, I.D. Brown, H.B. Bürgi, J.D. Dunitz, L. Leiserowitz and others, authoritatively discuss the st
• Titolo autorizzato: Structure correlation
• ISBN: 1-281-75886-8; 9786611758868; 3-527-61609-8; 3-527-61608-X
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910841571803321
• Lo trovi qui: Univ. Federico II