Describing and predicting molecular properties via vibrational spectroscopy in combination with electron density analysis [Elektronische Ressource] / von Martin Presselt

Describing and predicting molecularproperties via vibrationalspectroscopy in combination withelectron density analysisDissertationzur Erlangung des akademischen Gradesdoctor rerum naturalium (Dr. rer. nat.)vorgelegt dem Rat der Chemisch-Geowissenschaftlichen Fakult˜atder Friedrich-Schiller-Universit˜at JenavonDiplomchemiker Martin Presseltgeboren am 19.12.1979 in JenaJena 2009Gutachter:1. Prof. Dr. Jurgen˜ Popp2. Prof. Dr. Gerd Buntkowsky3. Prof. Dr. Wolfgang KieferTag der ˜ofientlichen Verteidigung: 10. 06. 2009Fur˜ KatjaContentsList of Figures iiiList of Tables viiList of Abbreviations ix1 Introduction 12 Theoretical details 72.1 Concepts to describe atomic properties, bonds and reactivities . . . . . . . 72.2 Calculation and analysis of the electron density distribution . . . . . . . . 92.2.1 Quantum mechanical calculations . . . . . . . . . . . . . . . . . . . 92.2.2 The quantum theory of atoms in molecules . . . . . . . . . . . . . . 132.3 Vibrational spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . 152.3.1 Normal modes and vibrational transition energies . . . . . . . . . . 172.3.2 IR and Raman intensities . . . . . . . . . . . . . . . . . . . . . . . 202.3.3 Resonance Raman spectroscopy . . . . . . . . . . . . . . . . . . . . 232.4 Relations between reactivities and spectroscopic properties . . . . . . . . . 243 Experimental details 273.1 UV-vis absorption and remission spectroscopy . . . . . . . . . . . . . . . .