Roca-Sanjuán Daniel, Merchán Manuela, Serrano-Andrés Luis, Rubio Mercedes
Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia, Spain.
J Chem Phys. 2008 Sep 7;129(9):095104. doi: 10.1063/1.2958286.
High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic electron affinities of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. The present results aim for the accurate determination of the intrinsic electron acceptor properties of the isolated nucleic acid bases as described by their electron affinities, establishing an overall set of theoretical reference values at a level not reported before and helping to rule out less reliable theoretical and experimental data and to calibrate theoretical strategies.
已使用高级量子化学从头算耦合簇和多组态微扰方法来计算五种标准DNA和RNA核碱基（尿嘧啶、胸腺嘧啶、胞嘧啶、腺嘌呤和鸟嘌呤）的垂直电子亲和能和绝热电子亲和能。目前的结果旨在准确测定孤立核酸碱基的内在电子受体性质，以其电子亲和能来描述，建立一组此前未报道水平的整体理论参考值，并有助于排除不太可靠的理论和实验数据，以及校准理论策略。
