Aromaticity of H-bonded and metal complexes of guanine tautomers
作者： Olga A. Stasyuk , Halina Szatylowicz , Tadeusz M. Krygowski
DOI: 10.1007/S11224-015-0605-9
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摘要: The effect of H-bonding and metal complexation (probed by HF, F−, Li+, Na+, K+) on structural π-electron delocalization changes in four most stable guanine tautomers their subunits has been studied the gas phase using B3LYP/6−311++G(2d,2p) computational level. In both cases, i.e., complexation, strongest interactions are found bifurcated complexes keto tautomers. Interactions which functional groups participate (NH2 or C=O) regularly lead to greatest geometric aromaticity changes. As a consequence, substituted six-membered rings is decisive for whole ring system Aromaticity same way (increase decrease) depending particular type interactions.
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