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Theoretical Analysis of the Tautomer Composition of Cytosine Isolated in an Ar Matrix

机译:Ar基质中胞嘧啶的互变异构体组成的理论分析

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摘要

The IR spectra of cytosine and its five tautomers are calculated and analyzed in the B3LYP/6-31G(d) approximation. Comparison of calculated and experimental spectra showed that, in the isolated state, there occur four tautomeric forms, cis, trans, trans-amino-hydroxy, and cis-imino-oxo, as well as one canonical form of cytosine.
机译:用B3LYP / 6-31G(d)近似计算并分析了胞嘧啶及其5个互变异构体的红外光谱。计算光谱和实验光谱的比较表明,在分离状态下,存在四种互变异构形式:顺式,反式,反氨基-羟基和顺式亚氨基-氧代,以及一种经典形式的胞嘧啶。

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