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Zejin Yang, Wenning Pang, Patrick Duffy and Feng Wang Valence orbital response to methylation of uracil International Journal of Quantum Chemistry 114

Version of Record online: 7 OCT 2013 | DOI: 10.1002/qua.24562

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The study of variations in chemical reactivity among various fragments of nucleic acids is important to modern biology and biochemistry. In this work, three valence orbital signatures of the methyl group in thymine with respect to uracil are identified, providing direct evidence that the newly formed orbitals can be uniquely determined despite varying chemical environments. A general conclusion about the chemical bindings of pyrimidine, cytosine, thymine, and uracil is obtained for the first time.

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