Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

V. Coropceanu; M. Malagoli; J. M. André; J. L. Brédas

doi:10.1063/1.1415747

Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

V. Coropceanu
, M. Malagoli
, J. M. André
, J. L. Brédas

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

42 Scopus citations

Abstract

Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm^-1 as the CT transition.

Original language	English (US)
Pages (from-to)	10409-10416
Number of pages	8
Journal	Journal of Chemical Physics
Volume	115
Issue number	22
DOIs	https://doi.org/10.1063/1.1415747
State	Published - Dec 8 2001

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1415747

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title = "Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study",

abstract = "Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm-1 as the CT transition.",

author = "V. Coropceanu and M. Malagoli and Andr{\'e}, \{J. M.\} and Br{\'e}das, \{J. L.\}",

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AU - Coropceanu, V.

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AU - André, J. M.

AU - Brédas, J. L.

PY - 2001/12/8

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N2 - Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm-1 as the CT transition.

AB - Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm-1 as the CT transition.

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JO - Journal of Chemical Physics

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Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

Abstract

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