Stabilization of an excess electron on uracil by water. Ab initio study

Claudio A. Morgado, K. Y. Pichugin, Ludwik Adamowicz

Research output: Contribution to journalArticle

25 Citations (Scopus)

Abstract

Experiments performed on the uracil anion in the gaseous phase indicated that in this system the excess electron is dipole-bound. The experiments, however, also indicated that water solvation changes the character of the anion from dipole-bound to covalent. In this work we have used ab initio theoretical calculations to investigate the stabilization effect that the attachment of one or two water molecules has on the electron attached to uracil. The calculations concern both dipole-bound and covalently-bound electrons and reveal rich configurational isomerism of the complex of the uracil anion with H2O molecules. The systems differ in terms of the structure of the solvation cluster formed around the excess electron.

Original languageEnglish (US)
Pages (from-to)2758-2762
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume6
Issue number10
DOIs
StatePublished - May 21 2004

Fingerprint

uracil
Uracil
Stabilization
stabilization
Anions
Electrons
Water
Solvation
dipoles
anions
water
solvation
electrons
Molecules
attachment
molecules
Experiments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Cite this

Stabilization of an excess electron on uracil by water. Ab initio study. / Morgado, Claudio A.; Pichugin, K. Y.; Adamowicz, Ludwik.

In: Physical Chemistry Chemical Physics, Vol. 6, No. 10, 21.05.2004, p. 2758-2762.

Research output: Contribution to journalArticle

Morgado, Claudio A. ; Pichugin, K. Y. ; Adamowicz, Ludwik. / Stabilization of an excess electron on uracil by water. Ab initio study. In: Physical Chemistry Chemical Physics. 2004 ; Vol. 6, No. 10. pp. 2758-2762.
@article{d5597dbf8a6b4564b18194fa602ed961,
title = "Stabilization of an excess electron on uracil by water. Ab initio study",
abstract = "Experiments performed on the uracil anion in the gaseous phase indicated that in this system the excess electron is dipole-bound. The experiments, however, also indicated that water solvation changes the character of the anion from dipole-bound to covalent. In this work we have used ab initio theoretical calculations to investigate the stabilization effect that the attachment of one or two water molecules has on the electron attached to uracil. The calculations concern both dipole-bound and covalently-bound electrons and reveal rich configurational isomerism of the complex of the uracil anion with H2O molecules. The systems differ in terms of the structure of the solvation cluster formed around the excess electron.",
author = "Morgado, {Claudio A.} and Pichugin, {K. Y.} and Ludwik Adamowicz",
year = "2004",
month = "5",
day = "21",
doi = "10.1039/b316910c",
language = "English (US)",
volume = "6",
pages = "2758--2762",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "10",

}

TY - JOUR

T1 - Stabilization of an excess electron on uracil by water. Ab initio study

AU - Morgado, Claudio A.

AU - Pichugin, K. Y.

AU - Adamowicz, Ludwik

PY - 2004/5/21

Y1 - 2004/5/21

N2 - Experiments performed on the uracil anion in the gaseous phase indicated that in this system the excess electron is dipole-bound. The experiments, however, also indicated that water solvation changes the character of the anion from dipole-bound to covalent. In this work we have used ab initio theoretical calculations to investigate the stabilization effect that the attachment of one or two water molecules has on the electron attached to uracil. The calculations concern both dipole-bound and covalently-bound electrons and reveal rich configurational isomerism of the complex of the uracil anion with H2O molecules. The systems differ in terms of the structure of the solvation cluster formed around the excess electron.

AB - Experiments performed on the uracil anion in the gaseous phase indicated that in this system the excess electron is dipole-bound. The experiments, however, also indicated that water solvation changes the character of the anion from dipole-bound to covalent. In this work we have used ab initio theoretical calculations to investigate the stabilization effect that the attachment of one or two water molecules has on the electron attached to uracil. The calculations concern both dipole-bound and covalently-bound electrons and reveal rich configurational isomerism of the complex of the uracil anion with H2O molecules. The systems differ in terms of the structure of the solvation cluster formed around the excess electron.

UR - http://www.scopus.com/inward/record.url?scp=3042615389&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=3042615389&partnerID=8YFLogxK

U2 - 10.1039/b316910c

DO - 10.1039/b316910c

M3 - Article

AN - SCOPUS:3042615389

VL - 6

SP - 2758

EP - 2762

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 10

ER -