CH Stretching Region: Computational Modeling of Vibrational Optical Activity

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F13%3A10189438" target="_blank" >RIV/00216208:11320/13:10189438 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/13:00394880 RIV/60461373:22340/13:43895108

Result on the web

<a href="http://dx.doi.org/10.1021/ct400285n" target="_blank" >http://dx.doi.org/10.1021/ct400285n</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct400285n" target="_blank" >10.1021/ct400285n</a>

Result language

angličtina

Original language name

CH Stretching Region: Computational Modeling of Vibrational Optical Activity

Original language description

Most organic compounds provide vibrational spectra within the CH stretching region, yet the signal is difficult to interpret because of multiple difficulties in experiment and modeling. To better understand various factors involved, the ability of several harmonic and anharmonic computational approaches to describe these vibrations was explored for a-pinene, fenchone, and camphor as test compounds. Raman, Raman optical activity (ROA), infrared absorption (IR), and vibrational circular dichroism (VCD) spectra were measured and compared to quantum chemical computations. Surprisingly, the harmonic vibrational approach reasonably well reproduced the measured spectral patterns, including the vibrational optical activity (VOA). The CH stretching, however, appeared to be more sensitive to the basis set and solvent variations than lower-frequency vibrations. For a higher accuracy in frequencies and spectral shapes, anharmonic corrections were necessary. Accurate harmonic and anharmonic force f

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

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Volume of the periodical

9

Issue of the periodical within the volume

7

Country of publishing house

US - UNITED STATES

Number of pages

13

Pages from-to

3096-3108

UT code for WoS article

000321793100025

EID of the result in the Scopus database

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