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Ab initio determination of the electron affinities of DNA and RNA nucleobases

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Ab initio determination of the electron affinities of DNA and RNA nucleobases

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Roca Sanjuán, Daniel; Merchán Bonete, Manuela; Serrano Andrés, Luis; Rubio Mas, María Mercedes

Aquest document és un/a article, creat/da en: 2008

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000129000009095104000001&idtype=cvips&prog=normal&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.

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