0100756 - UACH-T 20043003 RIV IN eng J - Journal Article
Palafox, M. A. - Nielsen, O. F. - Lang, Kamil - Gard, P. - Rastori, V. K.
Geometry and vibrational spectra of 5-substituted uracils.
[Geometrie a vibrační spektra 5-substituovaných uracilů.]
Asian Chemistry Letters. Roč. 8, č. 1 (2004), s. 81-93. ISSN 0971-9822
Institutional research plan: CEZ:AV0Z4032918
Keywords : vibrational spectra of 5-substituted uracils
Subject RIV: CA - Inorganic Chemistry

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, atomic cxharges and vibrational wavenumbers of the different substitutents in the 5-position of the uracil ring have been analysed, and relationships were established.

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.
Permanent Link: http://hdl.handle.net/11104/0008247