Investigation of Chiral Systems

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.

Selected Publications

• Luber, S.; Reiher, M. Raman optical activity spectra of chiral transition metal complexes Chem. Phys. 2008, 346, 212-223
• Luber, S.; Neugebauer, J.; Reiher, M. Enhancement and De-enhancement Effects in Vibrational Resonance Raman Optical Activity J. Chem. Phys. 2010, 132, 044113.
• Luber, S.; Reiher, M. Theoretical Raman optical activity study of the β domain of rat metallothionein J. Phys. Chem. B 2010, 114, 1057-1063.
• Luber, S. Exploring Raman Optical Activity for Transition Metals: from Coordination Compounds to Solids Biomed. Spectrosc. Imaging 2015, 4, 255-268.
• Luber, S. Raman optical activity spectra from density functional perturbation theory and density functional theory-based molecular dynamics J. Chem. Theory Comput. 2017, 13, 1254-1262.
• Luber, S. Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity PCCP, 2018, 20, 28751-28758
• Mattiat, J., Luber S.  Vibrational (resonance) Raman optical activity with real time time dependent density functional theory J. Chem. Phys., 2019, 151, 234110.
• J. Mattiat, S. Luber  Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence Chemical Physics, 2019, 527 (1 November 2019), 110464