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DFT calculation of core‐electron binding energies of pyrimidine and purine bases
Author(s) -
Takahata Yuji,
Okamoto Andre K.,
Chong Delano P.
Publication year - 2006
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.20993
Subject(s) - thymine , chemistry , pyrimidine , cytosine , uracil , guanine , nucleobase , density functional theory , molecule , purine , computational chemistry , binding energy , gas phase , dna , atomic physics , stereochemistry , physics , organic chemistry , nucleotide , biochemistry , gene , enzyme
We calculated the accurate core‐electron binding energies (CEBEs) of pyrimidine and purine bases in their isolated forms in the gas phase, i.e., uracil (U), thymine (T), cytosine (C), adenine (A), and guanine (G), using density functional theory (DFT) with the scheme Δ E (PW86‐PW91)/TZP//HF/6‐31G*. The relative magnitude of calculated CEBEs of the same type of atom in the gas phase pyrimidine and purine bases reflect its chemical environment. Comparison between the calculated CEBEs of the bases in the gas phase and observed CEBEs of the same molecules in the solid state permitted estimation of the approximate work functions (WD). Using the approximate WD, it was possible to calculate approximate CEBEs of the DNA bases in the solid state. The average absolute deviation from experiment was 0.37 eV. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006