Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates.

Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Research Abstract Details 

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Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Abstract Text:

Sunghwan Kim,Henry F Schaefer,Sunghwan Kim,Henry F Schaefer,

Microhydration effects upon the adenine-uracil (AU) base pair and its radical anion have been investigated by explicitly considering various structures of their mono- and dihydrates at the B3LYP/DZP++ level of theory. For the neutral AU base pair, 5 structures were found for the monohydrate and 14 structures for the dihydrate. In the lowest-energy structures of the neutral mono- and dihydrates, one and two water molecules bind to the AU base pair through a cyclic hydrogen bond via the N(9)-H and N(3) atoms of the adenine moiety, while the lowest-lying anionic mono- and dihydrates have a water molecule which is involved in noncyclic hydrogen bonding via the O4 atom of the uracil unit. Both the vertical detachment energy (VDE) and adiabatic electron affinity (AEA) of the AU base pair are predicted to increase upon hydration. While the VDE and AEA of the unhydrated AU pair are 0.96 and 0.40 eV, respectively, the corresponding predictions for the lowest-lying anionic dihydrates are 1.36 and 0.75 eV, respectively. Because uracil has a greater electron affinity than adenine, an excess electron attached to the AU base pair occupies the pi* orbital of the uracil moiety. When the uracil moiety participates in hydrogen bonding as a hydrogen bond acceptor (e.g., the N(6)-H(6a)...O(4) hydrogen bond between the adenine and uracil bases and the O(w)-H(w)...N and O(w)-H(w)...O hydrogen bonds between the AU pair and the water molecules), the transfer of the negative charge density from the uracil moiety to either the adenine or water molecules efficiently stabilizes the system. In addition, anionic structures which have C-H...O(w) contacts are energetically more favorable than those with N-H...O(w) hydrogen bonds, because the C-H...O(w) contacts do not allow the unfavorable electron density donation from the water to the uracil moiety. This delocalization effect makes the energetic ordering for the anionic hydrates very different from that for the corresponding neutrals.

Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Publishing Authors By Initials

S Kim,HF Schaefer,S Kim,HF Schaefer,

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Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The journal of physical chemistry. A

VOLUME: 111

Page Numbers: 10381-9

Journal Abbreviation:

ISSN: 1089-5639

DAY: 18

MONTH: 08

YEAR: 2007

Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Information

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LANGUAGE: eng

NlmUniqueID: 9890903

Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Keywords Mesh Terms:

KEYWORDS: Water

MESH TERMS: chemistry

Chemical & Substance for Abstract: Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates. Information

Substance Name: Water

Registry Number: 7732-18-5

Grant and Affiliation Information for Effects of microsolvation on the adenine-uracil base pair and its radical anion: adenine-uracil mono- and dihydrates.

AFFILIATION: Center for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA.

Country: United States

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MEDLINETA: J Phys Chem A

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