TY - JOUR
T1 - Water molecule enhances dipole-bound electron affinity of 1-methyl-cytosine
AU - Smets, Johan
AU - McCarthy, William J.
AU - Adamowicz, Ludwik
N1 - Funding Information:
We would like to thank Professor Kit Bowen to provide his results to us prior to publication, and for many helpful discussions. This work was supported by a grant from the office of Health and Environmental Research, Department of Energy, under contract No. DEFG 0393ER61605.
PY - 1996/7/5
Y1 - 1996/7/5
N2 - We investigate electron attachment to water complexes of 1-methyl-cytosine. In all the systems considered the excess electron is bonded to the dipole field of the complex. The calculations show that in the cases of the amino-oxo tautomer with a water molecule H-bonded to the amino group and with a water molecule H-bonded to the carbonyl group, enlargement of the dipole moment due to alignment of the dipoles of the water and base molecules leads to an almost four-fold increase of the electron affinity in comparison to the isolated 1-methyl-cytosine molecule.
AB - We investigate electron attachment to water complexes of 1-methyl-cytosine. In all the systems considered the excess electron is bonded to the dipole field of the complex. The calculations show that in the cases of the amino-oxo tautomer with a water molecule H-bonded to the amino group and with a water molecule H-bonded to the carbonyl group, enlargement of the dipole moment due to alignment of the dipoles of the water and base molecules leads to an almost four-fold increase of the electron affinity in comparison to the isolated 1-methyl-cytosine molecule.
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U2 - 10.1016/0009-2614(96)00453-8
DO - 10.1016/0009-2614(96)00453-8
M3 - Article
AN - SCOPUS:0030570280
VL - 256
SP - 360
EP - 369
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-5
ER -