Approximate Molecular Orbital Theory of Nuclear and Electron Magnetic Resonance Parameters

Abstract

Magnetic resonance experiments are currently one of the most important and widely available means for studying the molecular and electronic structure of molecules. Both the analysis and interpretation of magnetic resonance spectra are based on quantum mechanics, and magnetic resonance research has evolved with an especially constructive interaction between experimentalists and theorists. This chapter deals particularly with the interpretation of nuclear magnetic resonance (NMR) spectra and electron spin resonance spectra (ESR) based on quantum mechanics and particularly molecular orbital calculations.