Geometry and vibrational spectra of 5-substituted uracils

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F04%3A00100756" target="_blank" >RIV/61388980:_____/04:00100756 - isvavai.cz</a>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Geometry and vibrational spectra of 5-substituted uracils

Original language description

The Vibrational spectra of 5-substituted uracils, 5-XU(X=F,CL,Br,I,CH3, NH2, NO2), have been studied with the support of ab inito (HF, MP2) and DFT ( B3P86, B3LYP, B3PW91) calculation using several basis sets.The effects on the geometry structure, atomiccxharges and vibrational wavenumbers of the different substitutents in the 5-position of the uracil ring have been analysed, and relationships were established.

Czech name

Geometrie a vibrační spektra 5-substituovaných uracilů

Czech description

Vibrační spektra 5-substituovaných uracilů, 5-XU(X=F,CL,Br,I,CH3, NH2, NO2), byly studovány pomocí ab inito (HF,MP2) a DFT ( B3P86, B3LYP, B3PW91) metod.

Type

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

CEP classification

CA - Inorganic chemistry

OECD FORD branch

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Project

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Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2004

Confidentiality

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

Name of the periodical

Asian Chemistry Letters

ISSN

0971-9822

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

1

Country of publishing house

IN - INDIA

Number of pages

13

Pages from-to

81-93

UT code for WoS article

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EID of the result in the Scopus database

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