Intramolecular electron transfer: Simple theory of purely electronic effects

Mark A. Ratner; Mary Jo Ondrechen

doi:10.1080/00268977600102641

Intramolecular electron transfer: Simple theory of purely electronic effects

Mark A. Ratner, Mary Jo Ondrechen

Chemistry

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

27 Scopus citations

Abstract

Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.

Original language	English (US)
Pages (from-to)	1233-1245
Number of pages	13
Journal	Molecular Physics
Volume	32
Issue number	5
DOIs	https://doi.org/10.1080/00268977600102641
State	Published - Nov 1976

ASJC Scopus subject areas

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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title = "Intramolecular electron transfer: Simple theory of purely electronic effects",

abstract = "Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.",

author = "Ratner, {Mark A.} and Ondrechen, {Mary Jo}",

note = "Funding Information: We are grateful to the Materials Research Center of Northwestern University for support of this research. MR is grateful to A. L. Allred, S. F. Fischer, H. B. Gray, B. M. Hoffman and D. F. Shriver for helpful discussion. We thank the referees for their comments. Copyright: Copyright 2016 Elsevier B.V., All rights reserved.",

year = "1976",

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doi = "10.1080/00268977600102641",

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T1 - Intramolecular electron transfer

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AU - Ratner, Mark A.

AU - Ondrechen, Mary Jo

N1 - Funding Information: We are grateful to the Materials Research Center of Northwestern University for support of this research. MR is grateful to A. L. Allred, S. F. Fischer, H. B. Gray, B. M. Hoffman and D. F. Shriver for helpful discussion. We thank the referees for their comments. Copyright: Copyright 2016 Elsevier B.V., All rights reserved.

PY - 1976/11

Y1 - 1976/11

N2 - Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.

AB - Within a given simple model hamiltonian of extended Hiickel, Hubbard or CNDO type, we derive, using perturbation theory, an expression for the effective transfer rate of an electron or hole from one region within the molecule to another. Vibronic interactions, though crucial to the real, observed rate process, are ignored for present purposes; rather, attention is focused on comparative electronic effects. Perturbation theory is used to derive relations for effective transfer integrals. Application to mixed valence dimeric systems as well as to substituted biphenyl derivatives is suggested. Brief comparison with other treatments is outlined.

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Intramolecular electron transfer: Simple theory of purely electronic effects

Abstract

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