International Journal of Quantum Chemistry

Properties, Dynamics, and Electronic Structure of Atoms and Molecules

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

Corresponding Author

S. A. De Silva

[email protected]

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043Search for more papers by this author

M. L. Kasner,

M. L. Kasner

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

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M. A. Whitener,

M. A. Whitener

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

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S. L. Pathirana,

S. L. Pathirana

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

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S. A. De Silva,

Corresponding Author

S. A. De Silva

[email protected]

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043Search for more papers by this author

M. L. Kasner,

M. L. Kasner

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

Search for more papers by this author

M. A. Whitener,

M. A. Whitener

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

Search for more papers by this author

S. L. Pathirana,

S. L. Pathirana

Department of Chemistry and Biochemistry, Montclair State University, Upper Montclair, NJ 07043

Search for more papers by this author

First published: 12 August 2004

https://doi.org/10.1002/qua.20240

Citations: 7

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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. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004

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Volume100, Issue5

Special Issue:Current Trends in Computational Chemistry: A Selection of Papers from the 12th Annual Conference on Current Trends in Computational Chemistry

2004

Pages 753-757

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

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

Abstract

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