Anwendung von Kraftfeld- und MO-Methoden in der organischen Chemie
Inhaltsverzeichnis1: Komponenten des Molecular Modelling.1.1 Das chemische Problem.1.2 Das physikalische Modell.1.3 Die programmtechnische Realisierung.1.4 Pre- und Postprocessing.2: Typische Modelle und Programme.2.1 Kraftfeldprogramme.2.2 MO-Programme.3: Beispiele.3.1 Energien.3.2 Geometrie.3.3 Modellgebundene Strukturen.Verzeichnis nützlicher Programme.Sachwortverzeichnis.
The book delves into the evolution of nuclear magnetic resonance (NMR) technology, highlighting its initial focus on proton measurements and the challenges faced in studying less common nuclei like carbon, nitrogen, phosphorus, and fluorine. It discusses the technical hurdles, such as low natural abundance and spin-spin coupling, that complicated these studies. Significant advancements, particularly the introduction of broad band 1H-decoupling and Fourier Transform methods, are presented as pivotal breakthroughs that improved signal clarity and enabled the exploration of complex metal catalysts.