Stabilization of the adenine covalent anion by micro-hydration: Theoretical study

Michael L. Nugent; Ludwik Adamowicz

doi:10.1080/00268970500052379

Stabilization of the adenine covalent anion by micro-hydration: Theoretical study

Michael L. Nugent, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

The Rydberg electron-transfer spectroscopy (RET) experiment [V. Periquet, A. Moreau, S. Carles, J.P. Schermann, C. Desfrançois, J. Electron. Spectrosc. Relat. Phenom., 106, 141 (2000)] showed that only after solvation by two water molecules the adenine molecule can form a stable covalent anion. Anions of adenine-water complexes containing different numbers of water molecules (A · W_n, n = 1-4) are investigated in this work with the use of quantum mechanical ab initio calculations. The calculations are used to determine the change of stability of the adenine covalent anion as the number of water molecules in the solvation shell increases. The analysis of the anion electron density is used to describe the localization of the excess electron in the A · W_n complexes.

Original language	English (US)
Pages (from-to)	1467-1472
Number of pages	6
Journal	Molecular Physics
Volume	103
Issue number	11-12
DOIs	https://doi.org/10.1080/00268970500052379
State	Published - Jun 2005

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970500052379

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title = "Stabilization of the adenine covalent anion by micro-hydration: Theoretical study",

abstract = "The Rydberg electron-transfer spectroscopy (RET) experiment [V. Periquet, A. Moreau, S. Carles, J.P. Schermann, C. Desfran{\c c}ois, J. Electron. Spectrosc. Relat. Phenom., 106, 141 (2000)] showed that only after solvation by two water molecules the adenine molecule can form a stable covalent anion. Anions of adenine-water complexes containing different numbers of water molecules (A · Wn, n = 1-4) are investigated in this work with the use of quantum mechanical ab initio calculations. The calculations are used to determine the change of stability of the adenine covalent anion as the number of water molecules in the solvation shell increases. The analysis of the anion electron density is used to describe the localization of the excess electron in the A · Wn complexes.",

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T1 - Stabilization of the adenine covalent anion by micro-hydration

T2 - Theoretical study

AU - Nugent, Michael L.

AU - Adamowicz, Ludwik

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N2 - The Rydberg electron-transfer spectroscopy (RET) experiment [V. Periquet, A. Moreau, S. Carles, J.P. Schermann, C. Desfrançois, J. Electron. Spectrosc. Relat. Phenom., 106, 141 (2000)] showed that only after solvation by two water molecules the adenine molecule can form a stable covalent anion. Anions of adenine-water complexes containing different numbers of water molecules (A · Wn, n = 1-4) are investigated in this work with the use of quantum mechanical ab initio calculations. The calculations are used to determine the change of stability of the adenine covalent anion as the number of water molecules in the solvation shell increases. The analysis of the anion electron density is used to describe the localization of the excess electron in the A · Wn complexes.

AB - The Rydberg electron-transfer spectroscopy (RET) experiment [V. Periquet, A. Moreau, S. Carles, J.P. Schermann, C. Desfrançois, J. Electron. Spectrosc. Relat. Phenom., 106, 141 (2000)] showed that only after solvation by two water molecules the adenine molecule can form a stable covalent anion. Anions of adenine-water complexes containing different numbers of water molecules (A · Wn, n = 1-4) are investigated in this work with the use of quantum mechanical ab initio calculations. The calculations are used to determine the change of stability of the adenine covalent anion as the number of water molecules in the solvation shell increases. The analysis of the anion electron density is used to describe the localization of the excess electron in the A · Wn complexes.

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Stabilization of the adenine covalent anion by micro-hydration: Theoretical study

Abstract

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