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Comprehensive Chirality
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SYSNO ASEP 0382085 Document Type M - Monograph Chapter R&D Document Type Monograph Chapter Title Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra Author(s) Benda, Ladislav (UOCHB-X) RID
Štěpánek, Petr (UOCHB-X) RID
Kaminský, Jakub (UOCHB-X) RID, ORCID
Bouř, Petr (UOCHB-X) RID, ORCIDNumber of authors 4 Source Title Comprehensive Chirality, 8 - Separations and Analysis. - Amsterdam : Elsevier, 2012 / Tranter G. E. - ISBN 978-0-08-095167-6 Pages s. 520-544 Number of pages 25 s. Number of pages 675 Publication form Print - P Language eng - English Country NL - Netherlands Keywords chiroptical spectroscopy ; density functional theory ; electronic circular dichroism ; optical rotatory dispersion ; Raman optical activity Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2013
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