Inheritance and correlation of nucleic acid pyrimidine bases | Zendy

Yang Zejin | Zendy; Duffy Patrick | Zendy; Wang Feng | Zendy

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Inheritance and correlation of nucleic acid pyrimidine bases

Author(s) -

Yang Zejin,

Duffy Patrick,

Wang Feng

Publication year - 2013

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.24453

Subject(s) - nucleic acid , inheritance (genetic algorithm) , pyrimidine , correlation , genetics , chemistry , computational biology , biology , mathematics , gene , geometry

Valence electronic structures of pyrimidine (P, C 4 N 2 H 4 ) and nucleic acid (NA) pyrimidine bases, including cytosine (C, C 4 N 3 OH 5 ), thymine (T, C 5 N 2 O 2 H 6 ), and uracil (U, C 4 N 2 O 2 H 4 ), 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 7b 2 and 2b 1 , 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.

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