Sunghwan Kim - Vertical detachment energies of anionic thymidine: Microhydration effects

Version 2

      Publication Details (including relevant citation   information):

      S. Kim and H.F.   Schaefer;

      Journal of Chemical Physics, 2010, 133,   144305.



      Density functional theory has been employed to investigate   microhydration effects on the vertical detachment energy (VDE) of   the thymidine anion by considering the various structures of its   monohydrates. Structures were located using a random searching   procedure. Among 14 distinct structures of the anionic thymidine   monohydrate, the low-energy structures, in general, have the   water molecule bound to the thymine base unit. The negative   charge developed on the thymine moiety increases the strength of   the intermolecular hydrogen bonding between the water and base   units. The computed VDE values of the thymidine monohydrate   anions are predicted to range from 0.67 to 1.60 eV and the   lowest-energy structure has a VDE of 1.32 eV. The VDEs of the   monohydrates of the thymidine anion, where the N1 H hydrogen of   thymine has been replaced by a 2′ -deoxyribose ring, are greater   by ∼0.30 eV, compared to those of the monohydrates of the thymine   anion. The results of the present study are in excellent   agreement with the accompanying experimental results of Bowen and   co-workers [J. Chem. Phys. 133, 144304 (2010)].


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