Spectroscopic Analysis: Calculations of Chiroptical Spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00585535" target="_blank" >RIV/61388963:_____/24:00585535 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/B978-0-32-390644-9.00074-3" target="_blank" >https://doi.org/10.1016/B978-0-32-390644-9.00074-3</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/B978-0-32-390644-9.00074-3" target="_blank" >10.1016/B978-0-32-390644-9.00074-3</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Spectroscopic Analysis: Calculations of Chiroptical Spectra

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Spectroscopic Analysis: Calculations of Chiroptical Spectra

Popis výsledku anglicky

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.

Druh

C - Kapitola v odborné knize

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LTAUSA18085" target="_blank" >LTAUSA18085: Polymerní kyselina jablečná a její potenciální role primitivního předchůdce nukleových kyselin</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název knihy nebo sborníku

Comprehensive Chirality. 2nd edition

ISBN

978-0-323-90645-6

Počet stran výsledku

34

Strana od-do

526-559

Počet stran knihy

712

Název nakladatele

Elsevier

Místo vydání

Amsterdam

Kód UT WoS kapitoly

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