Investigation of Chiral Systems

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Chirality plays an important role in many aspects of chemistry, biology, and physics. Vibrational Raman optical activity spectroscopy allows to obtain valuable information about the structure and dynamics of systems and has been widely used to study molecules in solution. Based on a newly developed approach it had been possible to present the first spectra for chiral metal complexes and a large metalloprotein, thus opening up an exciting field of research for coordination compounds and theoretical exploration of complex (bio-)molecules. The special case of Resonance Raman optical activity has been investigated as well. Besides static computational approaches, we have presented an approach for the calculation of vibrational Raman optical activity spectra via ab initio molecular dynamics, which includes effects such as anharmonicities and can treat systems at ambient conditions. Moreover, an innovative approach using localized molecular orbitals was developed, which has allowed novel insight and analysis of the systems under study. Aside from  that, a method based on real time propagation was recently presented, which allows the calculation of off-, near- and on-resonance calculations within one set of calculations and efficient evaluation of entire excitation profiles.