05442nam 2200721Ia 450 991081893810332120230725045411.03-527-63641-21-283-86977-23-527-63642-03-527-63640-4(CKB)3280000000000281(EBL)822720(OCoLC)797919284(SSID)ssj0000627834(PQKBManifestationID)11368949(PQKBTitleCode)TC0000627834(PQKBWorkID)10701461(PQKB)11481573(OCoLC)773106765(MiAaPQ)EBC822720(Au-PeEL)EBL822720(CaPaEBR)ebr10631303(CaONFJC)MIL418227(EXLCZ)99328000000000028120111003d2011 uy 0engur|n|---|||||txtccrModeling of molecular properties /edited by Peter Comba2nd ed.Weinheim Wiley-VCHc20111 online resource (513 p.)Description based upon print version of record.3-527-33021-6 Includes bibliographical references and index.Modeling of Molecular Properties; Contents; Preface; List of Contributors; Part One: Theory and Concepts; 1 Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 Double-Hybrid Density Functionals; 1.2.2 London-Dispersion-Corrected DFT; 1.3 Examples; 1.3.1 GMTKN30; 1.3.2 A Mechanistic Study with B2PLYP-D; 1.3.3 Double-Hybrids for Excited States; 1.4 Summary and Conclusions; References; 2 Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions2.3 Two Consecutive Steps2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References; 3 The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems; 3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.2.1 Wavefunction-Based ab initio Methods; 3.2.2 Density-Based Methods; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.5.1 Excited Electronic States with Large Double Excitation Character3.5.2 Charge-Transfer Excited States3.6 Summary and Conclusions; References; 4 Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes; 4.1 The Aim and Scope of the Chapter; 4.2 Basic Theory of Paramagnetic NMR; 4.2.1 The Origin of the Hyper.ne Shift; 4.2.1.1 The Contact Shift; 4.2.1.2 The Pseudocontact Shift; 4.2.2 Relaxation and Line Widths; 4.2.2.1 Electronic Relaxation; 4.2.2.2 Dipolar Relaxation; 4.2.2.3 Contact Relaxation; 4.2.2.4 Curie Relaxation; 4.2.3 Advice for Recording Paramagnetic NMR Spectra; 4.3 Signal Assignments; 4.3.1 Comparison of Similar Compounds4.3.2 Separation of Contact and Pseudocontact Shift4.3.3 Estimating the Dipolar Contributions; 4.3.4 DFT-Calculation of Spin-Densities; 4.4 Case Studies; 4.4.1 Organochromium Complexes; 4.4.2 Nickel Complexes; References; 5 Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches; 5.1 Charge Migration Processes; 5.1.1 Theoretical Considerations of Charge Migration; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; 5.2.1 Theoretical Considerations of ICD; References; 6 Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins6.1 Introduction: Localized Bonding Concepts in Copper Chemistry6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; 7 Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction; 7.2 Models and Modeling; 7.3 Parameterized Classical and Quantum Mechanical Theories; 7.4 Predictive Energies and Structures; 7.5 Other Gas-Phase Properties; 7.6 Solvent Effects: The Major Problem; 7.7 Reaction Selectivity; 7.8 Biological and Pharmaceutical Modeling; 7.8.1 SAR Modeling7.8.2 Force Fields, Docking, and ScoringMolecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 BiochemistryChemistry, InorganicChemistry, OrganicMoleculesModelsBiochemistry.Chemistry, Inorganic.Chemistry, Organic.MoleculesModels.541.220113620.11299Comba Peter621773MiAaPQMiAaPQMiAaPQBOOK9910818938103321Modeling of molecular properties3984295UNINA