Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00382085" target="_blank" >RIV/61388963:_____/12:00382085 - isvavai.cz</a>

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra

Popis výsledku v původním jazyce

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 examplesdocumenting 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.

Název v anglickém jazyce

Spectroscopic Analysis: Ab initio Calculation of Chiroptical Spectra

Popis výsledku anglicky

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 examplesdocumenting 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.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Comprehensive Chirality

ISBN

978-0-08-095167-6

Počet stran výsledku

25

Strana od-do

520-544

Počet stran knihy

675

Název nakladatele

Elsevier

Místo vydání

Amsterdam

Kód UT WoS kapitoly

—