Puzzarini Cristina, Biczysko Malgorzata
†Dipartimento di Chimica "Giacomo Ciamician", Università di Bologna, Via Selmi 2, I-40126 Bologna, Italy.
‡Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.
J Phys Chem A. 2015 May 28;119(21):5386-95. doi: 10.1021/jp510511d. Epub 2014 Dec 18.
State-of-the-art quantum-chemical computations have been employed to accurately determine the equilibrium structure and interaction energy of the 2-thiouracil-water complex, thus extending available reference data for biomolecule solvation patterns. The coupled-cluster level of theory in conjunction with a triple-ζ basis set has been considered together with extrapolation to the basis set limit, performed by employing second-order Møller-Plesset perturbation theory, and inclusion of core-correlation and diffuse-function corrections. On the basis of the comparison of experiment and theory for 2-thiouracil [ Puzzarini et al. Phys. Chem. Chem. Phys. 2013 , 15 , 16965 - 16975 ], structural changes due to water complexation have been pointed out. Molecular and spectroscopic properties of the 2-thiouracil-water complex have then been studied by means of the composite computational approach introduced for the molecular structure evaluation. Among the results achieved, we mention the accurate determination of the molecular dipole moment and of the spectroscopic parameters required for predicting the rotational spectrum.
已采用最先进的量子化学计算方法来精确确定2-硫尿嘧啶-水复合物的平衡结构和相互作用能，从而扩展了生物分子溶剂化模式的可用参考数据。已考虑采用耦合簇理论水平并结合三重ζ基组，并通过二阶Møller-Plesset微扰理论进行外推至基组极限，同时纳入核心相关和弥散函数校正。基于对2-硫尿嘧啶的实验与理论比较[Puzzarini等人，《物理化学化学物理》，2013年，15卷，16965 - 16975页]，已指出由于水络合引起的结构变化。然后通过为分子结构评估引入的复合计算方法研究了2-硫尿嘧啶-水复合物的分子和光谱性质。在取得的结果中，我们提到了分子偶极矩和预测转动光谱所需的光谱参数的精确测定。
