1. Auflage - Mai 2004
212,- Euro
2004. XVIII, 603 Seiten, Hardcover
76 Abb., , 67 Tab. 
- Monographie -
ISBN-10: 3-527-30779-6
ISBN-13: 978-3-527-30779-1 - Wiley-VCH, Weinheim

Preis inkl. Mehrwertsteuer zzgl. Versandkosten.





Farbabbildungen



Kurzbeschreibung
Quantenchemische Methoden zur Berechnung von NMR- und EPR-Parametern: Jetzt übersichtlich und gut vergleichbar dargestellt in einem Band! Neben theoretischen Grundlagen, methodischen Erwägungen und Benchmark-Ergebnissen finden Sie hier eine Fülle von Anwendungsbeispielen unter anderem aus der Biochemie und bioanorganischen Chemie. Diskutiert werden Resultate an verschiedenen interessanten Substanzklassen wie Fullerenen, Zeolithen und Übergangsmetallkomplexen.

Aus dem Inhalt
A) Introductory Chapters
General Introduction
Theory of NMR parameters. From Ramsey to relativity, 1953-1983
Historical aspects of EPR parameter calculations
The effective spin hamiltonian concept
Fundamentals of non-relativistic and relativistic theory of NMR and ESR parameters

B) NMR parameters, methodological aspects
Chemical shifts with Hartree-Fock and density functional methods
Spin-spin coupling constants with HF and DFT methods
Electron-correlated methods for the calculation of NMR chemical shifts
Semiempirical methods for the calculation of NMR chemical shifts
Ro-vibrational corrections to NMR parameters
Molecular dynamics and NMR parameter calculations
Use of continuum solvent models in magnetic resonance parameter calculations
Perturbational and ECP calculation of relativistic effects in NMR shielding and spin-spin coupling
Calculation of heavy-nucleus chemical shifts. Relativistic all-electron methods
Relativistic calculations of spin-spin coupling constants
Calculations of magnetic resonance parameters in solids and liquids using periodic boundary conditions
Calculation of nuclear quadrupole coupling constants
Interpretation of NMR chemical shifts
Interpretation of spin-spin coupling constants
First-principles calculations of paramagnetic NMR shifts

C) NMR parameters, applications
NMR parameters in proteins and nucleic acids
Characterizing two-bond 13C-15N, 15N-15N, and 19F-15N spin-spin coupling constants across hydrogen bonds in ab initio EON-CCSD calculations
Calculation of NMR parameters in carbocation chemistry
Aromaticity indices from magnetic shieldings
Fullerenes
NMR of transition metal compounds
Characterization of NMR tensors via experiment and theory
Calculation of nuclear magnetic resonance parameters in zeolites

D) EPR parameters, methodological aspects
DFT calculations of EPR hyperfine coupling tensors
Ab initio post-Hartree-Fock calculations of hyperfine coupling tensors
Alternative hyperfine operators for EPR and NMR
Calculations of EPR g-tensors with density functional theory
Ab initio calculations of g-tensors
Zero-field splitting

E) EPR parameters, applications
Computation of Hyperfine Coupling Tensors to Complement EPR Experiments
Applications to EPR in Bioinorganic Chemistry