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

Access to Document

10.1002/qua.20240

Link to publication in Scopus

Fingerprint Dive into the research topics of 'A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations'. Together they form a unique fingerprint.

Cite this

@article{4e99a0d428f54ad5bf748e43b4d53e90,

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 = "{De Silva}, {S. A.} and Marc Kasner and Whitener, {M. A.} and Pathirana, {S. L.}",

year = "2004",

month = dec,

day = "5",

doi = "10.1002/qua.20240",

language = "English",

volume = "100",

pages = "753--757",

journal = "International Journal of Quantum Chemistry",

issn = "0020-7608",

publisher = "John Wiley and Sons Inc.",

number = "5",

}

TY - JOUR

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

AU - De Silva, S. A.

AU - Kasner, Marc

AU - Whitener, M. A.

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

UR - http://www.scopus.com/inward/record.url?scp=8344222725&partnerID=8YFLogxK

U2 - 10.1002/qua.20240

DO - 10.1002/qua.20240

M3 - Article

AN - SCOPUS:8344222725

VL - 100

SP - 753

EP - 757

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

ER -