Double-bound electron attachment to uracil-water complexes. Theoretical ab initio study

Journal Article · Thu Aug 29 04:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp960309y· OSTI ID:380773

Smets, J; McCarthy, W J; Adamowicz, L ^[1]

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

Ab initio calculations performed in this work found positive electron affinities for all three possible doubly H-bonded complexes of the uracil molecule with a simple water molecule. In all cases the excess electron is bound by the dipole field of the complex. No conventional stable `valence` anionic states were found with the theoretical procedure used in this work (SCF + second-order perturbation theory corrections for the electron correlation effects). The attachment of the excess electron lowers the relative energy differences between the three complexes, making their coexistence more probable. Structural changes in the uracil-water complex upon attachment of an electron were also found. The anion`s equilibrium geometry had noticeably shortened hydrogen-bond lengths and a shifted orientation of the water molecule with respect to the uracil molecule compared to the neutral system. 30 refs., 2 figs., 2 tabs.

• DOE Contract Number: FG03-93ER61605
• OSTI ID: 380773
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 35 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
99 GENERAL AND MISCELLANEOUS
AFFINITY
ANIONS
BOND LENGTHS
CALCULATION METHODS
COMPLEXES
DIPOLE MOMENTS
ELECTRONS
MOLECULAR ORBITAL METHOD
MOLECULES
NUMERICAL ANALYSIS
ORGANIC COMPOUNDS
URACILS
WATER