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Substituent effects on the stability of the four most stable tautomers of adenine and purine

机译：取代对腺嘌呤和嘌呤最稳定的互变异构体的稳定性的影响

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Substituent effects at the C2-, C8- and N-positions of adenine and purine in their four the most stable tautomers are studied by means of B97D3/aug-cc-pvdz computation applying substituents of varying electronic properties: NO _(2) , CN, CHO, Cl, F, H, Me, OMe, OH and NH _(2) . The substituent effect is characterized by the substituent effect stabilization energy (SESE) and substituent Hammett constant σ . For adenine, SESE is obtained with purine as the reference system. Additionally, for both adenine and purine, SESE characteristics are estimated with benzene, imidazole and amino-pyrimidine as reference systems, when possible, taking into account substitution in topologically equivalent positions. The role of a C6–NH _(2) group in adenine in modifying the substitution effect is observed and discussed. Additionally, the proximity effect for some asymmetric substituents ( e.g. CHO, OMe) is recognized and meticulously analyzed.
机译：通过B97D3 / AUG-CC-PVDZ计算研究了不同电子性质的取代基的B97D3 / AUG-CC-PVDZ计算，研究了腺嘌呤和嘌呤的C2-，C8和N-位置的取代基效应是通过B97D3 / AUG-CC-PVDZ计算研究：否（2）， CN，CHO，CL，F，H，ME，OME，OH和NH _（2）。取代基效应的特征在于取代基效应稳定能量（SESE）和取代基哈茅斯恒定σ。对于腺嘌呤，用嘌呤作为参考系统获得SESE。另外，对于腺嘌呤和嘌呤，SES特征在可能的情况下用苯，咪唑和氨基 - 嘧啶作为参考系统估计，在拓扑上等同的位置考虑到替代。观察并讨论了C6-NH _（2）组在修改替代效果时的作用。另外，对一些不对称取代基（例如CHO，OME）的邻近效应被认可和精确地分析。

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