Dipole-bound excess-electron states of adenine tautomers. A theoretical ab initio study

Journal Article · Thu Sep 28 04:00:00 EDT 1995 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100039a015· OSTI ID:121615

Roehrig, G H; Oyler, N A ^[1]; Adamowicz, L ^[2]

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1. Univ. of Arizona, Tucson, AZ (United States)
2. Univ. of Lund (Sweden)

Ab initio calculations performed in this work render a near-zero but positive electron affinity of the major N(9)H tautomer of adenine. However, the electron affinity of the N(7)H tautomer, which has not been detected in the gas phase but coexists with the N(9)H tautomer in the polar solution, is predicted to be equal to 0.12 eV. ln both cases the excess electron is bonded to the dipole field of the molecule. No conventional stable `valence` anionic states have been found. Due to a significant difference between the predicted electron affinities of the N(7)H and N(9)H tautomers, one should expect a noticeable shift in the tautomeric equilibrium when electrons attach to adenine molecules in the gas phase. 23 refs., 2 figs., 4 tabs.

• Sponsoring Organization: USDOE
• DOE Contract Number: FG03-93ER61605
• OSTI ID: 121615
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 39 Vol. 99; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
99 GENERAL AND MISCELLANEOUS
ADENINES
AFFINITY
CALCULATION METHODS
DIPOLE MOMENTS
ELECTRON ATTACHMENT
ELECTRONS
ENERGY LEVELS
ISOMERS
MOLECULAR MODELS
VALENCE