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

A. F. Jalbout, L. Adamowicz

Research output: Contribution to journalArticle

11 Scopus citations

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

Keywords

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

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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