Inheritance and correlation of nucleic acid pyrimidine bases. Issue 20 (22nd May 2013)

• Record Type: Journal Article
• Authors: Yang, Zejin; Duffy, Patrick; Wang, Feng
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 20(2013:Oct. 15)
• Page Start: 2312
• Page End: 2318
• Publication Date: 2013-05-22
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24453
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Valence electronic structures of pyrimidine (P, C₄N₂H₄) and nucleic acid (NA) pyrimidine bases, including cytosine (C, C₄N₃OH₅), thymine (T, C₅N₂O₂H₆), and uracil (U, C₄N₂O₂H₄), are studied using B3LYP/aug‐cc‐pVTZ, B3LYP/TZVP, SAOP/et‐pVQZ, and OVGF/TZVP. The highest occupied molecular orbital (HOMO) and the next HOMO (NHOMO) of pyrimidine are conclusively assigned as 7b₂ and 2b₁, respectively. The ionization energy spectra and valence orbital momentum distributions studies reveal that the NA bases, that is, cytosine, thymine, and uracil, exhibit a larger degree of similarity to each other than to pyrimidine, although they do inherit certain properties from pyrimidine. © 2013 Wiley Periodicals, Inc.</p> </abstract>