New Applications and Challenges for Computational ROA Spectroscopy

In this article, applications of quantum chemical methods in calculations of the vibrational Raman optical activity (ROA) spectra are reviewed and new developements are discussed. Modeling of ROA spectra of amino acids and peptides and applications for establishing absolute configuration are briefly outlined. Particular attention is paid to the modeling of solvent effects on ROA spectra, anharmonicity in ROA, resonance and pre-resonance ROA spectra, and ROA spectra of molecules adsorbed on metal surfaces or metal nanoparticles (surface-enhanced Raman optical activity, SEROA). Remaining challenges in computational ROA spectroscopy are also pointed out. Chirality 21:E98-E104, 2009. (C) 2009 Wiley-Liss, Inc.