Reference Module in Chemistry, Molecular Sciences and Chemical Engineering

0585535 - ÚOCHB 2025 RIV NL eng M - Monography Chapter
Andrushchenko, Valery - Kurochka, Andrii - Kubelka, J. - Kaminský, Jakub
Spectroscopic Analysis: Calculations of Chiroptical Spectra.
Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Amsterdam: Elsevier, 2022, s. 1-34. ISBN 978-0-12-409547-2
Institutional support: RVO:61388963
Keywords : chiroptical spectroscopy * computational chemistry * density functional theory * electronic circular dichroism * magnetic circular dichroism * magnetic vibrational circular dichroism * optical activity * optical rotation
OECD category: Physical chemistry
https://doi.org/10.1016/B978-0-32-390644-9.00074-3

Chiroptical methods explore different interaction of the left- and right-circularly polarized light with molecules. Their development and, in final effect, commercial success, is to a large extent dependent on the availability of theoretical interpretations. For larger molecules, these are primarily based on the density functional theories, as implemented in many programs, whereas more accurate wavefunction methods are rarer. This chapter describes some common theoretical procedures and their implementations that are useful for the simulations of 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, as well as the principal limitations of the current approaches, are given. Different computational schemes are compared, and considerations related to the individual spectroscopic techniques are discussed.
Permanent Link: https://hdl.handle.net/11104/0353236