Comprehensive Chirality

0382085 - ÚOCHB 2013 RIV NL eng M - Monography Chapter
Benda, Ladislav - Štěpánek, Petr - Kaminský, Jakub - Bouř, Petr
Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra.
Comprehensive Chirality. Vol. 8. Amsterdam: Elsevier, 2012 - (Tranter, G.), s. 520-544. ISBN 978-0-08-095167-6
Institutional research plan: CEZ:AV0Z40550506
Keywords : chiroptical spectroscopy * density functional theory * electronic circular dichroism * optical rotatory dispersion * Raman optical activity
Subject RIV: CF - Physical ; Theoretical Chemistry

Chiral methods explore different interactions of the left- and right-circularly polarized light with molecules. Their development and, in final effect, commercial success, are to a large extent dependent on the availability of theoretical interpretations. This chapter describes some common theoretical procedures and their implementations that are useful to simulate the optical rotatory dispersion, electronic, magnetic, and vibrational circular dichroism, and the Raman optical activity. Several examples documenting the possibilities of the theory for structural analyses, but also the limited precision of the current approaches, are given. Different computational schemes are compared and particular considerations related to individual spectroscopic techniques are discussed.
Permanent Link: http://hdl.handle.net/11104/0212411