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

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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

Fingerprint

Phase structure
Cations
electron transfer
cations
X rays
Electrons
sensors
Sensors
Molecular orbitals
Density functional theory
solid phases
Zinc
molecular orbitals
x rays
zinc
Crystal structure
Gases
vapor phases
density functional theory
crystal structure

Keywords

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

Cite this

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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.",
keywords = "Ab initio methods, Cation sensor, Fluorescent sensors, Photoinduced electron transfer, X-ray crystallography",
author = "Saliya Desilva and Marc Kasner and Mark Whitener and Pathirana, {S. L.}",
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A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations. / Desilva, Saliya; Kasner, Marc; Whitener, Mark; Pathirana, S. L.

In: International Journal of Quantum Chemistry, Vol. 100, No. 5, 05.12.2004, p. 753-757.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations

AU - Desilva, Saliya

AU - Kasner, Marc

AU - Whitener, Mark

AU - Pathirana, S. L.

PY - 2004/12/5

Y1 - 2004/12/5

N2 - 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.

AB - 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.

KW - Ab initio methods

KW - Cation sensor

KW - Fluorescent sensors

KW - Photoinduced electron transfer

KW - X-ray crystallography

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