New applications and challenges for computational ROA spectroscopy
Open Access
- 1 January 2009
- Vol. 21 (1E), E98-E104
- https://doi.org/10.1002/chir.20781
Abstract
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.Keywords
This publication has 65 references indexed in Scilit:
- A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis setsThe Journal of Chemical Physics, 2008
- Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical ActivityThe Journal of Physical Chemistry A, 2002
- Computations of the Raman optical activity via the sum‐over‐states expansionsJournal of Computational Chemistry, 2001
- Vibrational Raman optical activity calculations using London atomic orbitalsFaraday Discussions, 1994
- COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradientJournal of the Chemical Society, Perkin Transactions 2, 1993
- Ab initio vibrational Raman and Raman optical activity spectraThe Journal of Physical Chemistry, 1990
- Electric and magnetic properties of CO, HF, HCI, and CH3FChemical Physics Letters, 1982
- Raman circular intensity differential spectroscopy. Spectra of (-)-.alpha.-pinene and (+)-.alpha.-phenylethylamineJournal of the American Chemical Society, 1975
- Raman scattering of circularly polarized light by optically active moleculesJournal of the American Chemical Society, 1973
- Rayleigh and Raman scattering from optically active moleculesMolecular Physics, 1971