Cluster size effects upon stability of adenine-methanolanions. Theoretical study

A. F. Jalbout, Ludwik Adamowicz

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Rydberg electron transfer spectroscopy (RET) experiments [J. Electr. Spectr. Relat. Phenom. 106 (2000) 141] showed that only after being solvated with three methanol molecules the adenine molecule can form a stable covalent anion. Anions of adenine-methanol complexes (A·Mn, n = 1-3) are investigated in the present work with the use of quantum mechanical calculations. These complexes are good models to study how solvation affects the stability on the adenine anion. It is shown that among several hydrogen-bonded configurations of the A·Mn, n = 1-3, complexes there are systems which can form stable dipole-bound (DB) anions. These systems, however, are not the lowest energy structures. The stability of the covalent anion of A·M3 is also investigated.

Original languageEnglish (US)
Pages (from-to)93-101
Number of pages9
JournalJournal of Molecular Structure
Volume605
Issue number1
DOIs
StatePublished - Feb 27 2002

Fingerprint

adenines
Adenine
Anions
Theoretical Models
anions
Methanol
methyl alcohol
Molecules
Solvation
solvation
molecules
Hydrogen
Spectrum Analysis
electron transfer
Spectroscopy
Electrons
dipoles
hydrogen
configurations
spectroscopy

Keywords

  • Adenine-methanol complexe
  • Dipole-bound anions
  • Hydrogen-bonded configuration

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Cluster size effects upon stability of adenine-methanolanions. Theoretical study. / Jalbout, A. F.; Adamowicz, Ludwik.

In: Journal of Molecular Structure, Vol. 605, No. 1, 27.02.2002, p. 93-101.

Research output: Contribution to journalArticle

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