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Natural Resonance Theory (NRT) analysis of 5-substituted pyrimidines (CROSBI ID 728658)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Hok, Lucija ; Vrček, Valerije Natural Resonance Theory (NRT) analysis of 5-substituted pyrimidines // Virtual Winter School on Computational Chemistry 2018, SFPs. 2018. str. ---

Podaci o odgovornosti

Hok, Lucija ; Vrček, Valerije

engleski

Natural Resonance Theory (NRT) analysis of 5-substituted pyrimidines

The pyrimidine ring system is fairly abundant in nature, manifesting as substituted and ring fused compounds and derivatives, including the nucleotides and thiamine. It is also found in many synthetic compounds such as 5-fluorouracil, one of the most common cytostatic drugs used in medical practice. In this research the effect of different 5-substituents on electron delocalization in aromatic pyrimidine system was investigated. NRT analysis of 5-substituted pyrimidines was compared for two different methods, B3LYP and MP2, using the same basis set 6-31+G(d). Unlike the ab-initio MP2 theory, it appears that B3LYP density functional encounters difficulties in completing the NRT analysis of highly delocalized systems such as 5-nitro and 5-sulfo-uracil. Furthermore, leading resonance structures for 5-CONH2-uracil, 5-COOH-, and 5-COOCH3-uracil derivatives differ between the two methods. According to B3LYP, most of the isomers' structures are usually presented incorrectly, as opposed to MP2. For most other structures, there is a minor difference, between these theoretical levels, in percentage of resonant contributions.

Natural Resonance Theory (NRT) analysis ; 5-substituted pyrimidines ; computational methods

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Podaci o prilogu

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2018.

objavljeno

Podaci o matičnoj publikaciji

Virtual Winter School on Computational Chemistry 2018, SFPs

Podaci o skupu

Winter School on Computational Chemistry

poster

01.01.2018-01.01.2018

online

Povezanost rada

Farmacija