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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. November 2002, Volume 1, Number 11, 593-602

Angular Group Induced Bond Alternation (AGIBA). Part IX. Interactions with the Pyrimidine Ring
Tadeusz Marek Krygowski, Edyta Pindelska, Michal Ksawery Cyranski, and Jacek Nowacki
Internet Electron. J. Mol. Des. 2002, 1, 593-602

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Abstract:
Angular groups attached to the aromatic rings cause an increase of the double bond localization called Angular Group Induced Bond Alternation (AGIBA). The effect for the groups with single bonds, X-Y, increases the double bond character of the s-cis CC bond in the ring, whereas the groups with double bonds, X=Y, work in the opposite direction, increasing the single bond character of the s-cis bond. The effect for pyrimidine ring is studied by use of the X-ray diffraction geometry of (E)-4-[2-(4-methoxyphenyl)ethenyl]-2-methylpyrimidine and optimized geometry of substituted in various positions vinylo, formylo, imino, nitroso and methoxy derivatives of pyrimidine optimized at B3LYP/6-311G** level of theory. The AGIBA effect is less expressed in the pyrimidine derivatives compared to that observed for benzene derivatives.

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