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

doi:10.1002/qua.20240

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

Chemistry and Biochemistry

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

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 language	English
Pages (from-to)	753-757
Number of pages	5
Journal	International Journal of Quantum Chemistry
Volume	100
Issue number	5
DOIs	https://doi.org/10.1002/qua.20240
State	Published - 5 Dec 2004

Keywords

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

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title = "A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations",

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.",

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AU - Kasner, Marc

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