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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Thermochemistry of Uracil, Thymine, Cytosine, and Adenine
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Thermochemistry of Uracil, Thymine, Cytosine, and Adenine

机译：尿嘧啶，胸腺嘧啶，胞嘧啶和腺嘌呤的热化学

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摘要

The goal of this study is to give reliable and accurate thermochemical data for uracil, thymine, cytosine, and adenine. The gas phase heats of formation of these compounds were determined with the diet-HEAT-F12 protocol, which uses explicitly correlated coupled-cluster calculations along with anharmonic vibrational, scalar relativistic, and diagonal Born-Oppenheimer corrections. The thermochemically relevant tautomers of cytosine were also investigated. To derive heats of formation in the gas and solid phases as well as sublimation enthalpies, the thermochemical network approach was utilized, i.e., the available literature data were collected, reviewed, and combined with our theoretical calculations. Solvation free energies were also determined with various methods and compared to experimental data.
机译：本研究的目标是为尿嘧啶，胸腺嘧啶，胞嘧啶和腺嘌呤提供可靠和准确的热化学数据。 使用饮食 - 热F12方案测定这些化合物的形成的气相热，其使用明确相关的耦合簇计算以及Anharmonic振动，标量相同和对角线出生的oppenheimer校正。 还研究了热化学相关的胞嘧啶的蜂胶。 为了从而衍生在气体和固相以及升华焓中的形成热量，利用热化学网络方法，即，收集了可用的文献数据，并与我们的理论计算结合使用。 也用各种方法测定溶剂化的能量，并与实验数据相比。

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