Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study

Dayle M. A. Smith; Johan Smets; Ludwik Adamowicz

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Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study

机译：尿嘧啶-胸腺嘧啶二聚体共价阴离子的异构体。从头算研究

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Theoretical ab initio calculations have been performed to determine the ability of the uracil-thymine (U centre dot T) dimer to form stable covalent anions. The are two major conclusions of this work (i) Two isomeric structures of the covalent U centre dot T dimer have been found in the calculations. The anion, where the excess electron is located at the uracil molecule, is 1.4 kcal/mol more stable than the form where the excess electron is located at the thymine molecule. (ii) The ring of the molecule where the excess electron is localized in noticeably nonplanar.

机译：已经进行了从头算的计算，以确定尿嘧啶-胸腺嘧啶（U中心点T）二聚体形成稳定的共价阴离子的能力。这是这项工作的两个主要结论（i）在计算中发现了共价U中心点T二聚体的两个异构结构。多余电子位于尿嘧啶分子处的阴离子比多余电子位于胸腺嘧啶分子处的形式稳定1.4 kcal / mol。（ii）多余电子位于明显非平面的分子环。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第21期|共4页
作者
Dayle M. A. Smith; Johan Smets; Ludwik Adamowicz;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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Isomerism of the Covalent Anion of the Uracil-Thymine Dimer. Ab Initio Study

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