A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations

S. A. De Silva, Marc Kasner, M. A. Whitener, S. L. Pathirana

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Ab initio molecular orbital theory and density functional theory with the 6-31G(d,p) basis set have been used to calculate the structural parameters of a fluorescent photoinduced electron transfer (PET) sensor for cations and its zinc complex. The optimized geometries are compared with the X-ray crystal structures of N-(9-anthracenylmethyl)-N-[(2-pyridinyl)methyl]-2- pyridinemethanamine and [N-(9-anthracenylmethyl)-N-[(2-pyridinyl-κN) methyl]-2-pyridinemethanamine-κN1, κN2]dichlorozinc. Although the X-ray studies are based on solid-phase structures and the computational studies are based on gas-phase structures, comparisons of the data show significant agreement between the two sets of geometric parameters.

Original languageEnglish
Pages (from-to)753-757
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume100
Issue number5
DOIs
StatePublished - 5 Dec 2004

Keywords

  • Ab initio methods
  • Cation sensor
  • Fluorescent sensors
  • Photoinduced electron transfer
  • X-ray crystallography

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