Impact of conformation on the dipole moment of bis-triarylamine derivatives

M. Malagoli; M. Manoharan; B. Kippelen; J. L. Brédas

doi:10.1016/S0009-2614(02)00115-X

Impact of conformation on the dipole moment of bis-triarylamine derivatives

M. Malagoli, M. Manoharan, B. Kippelen, J. L. Brédas^*

^*Corresponding author for this work

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

34 Scopus citations

Abstract

The impact of conformation and substitution on the geometric and electronic properties of derivatives is evaluated from the results of quantum-mechanical calculations performed at the Hartree-Fock semiempirical and density functional theory levels. Special attention is paid to the evolution of the dipole moments and ionization potentials, which are key parameters that can affect the transport properties in these materials.

Original language	English (US)
Pages (from-to)	283-290
Number of pages	8
Journal	Chemical Physics Letters
Volume	354
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)00115-X
State	Published - Mar 12 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(02)00115-X

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title = "Impact of conformation on the dipole moment of bis-triarylamine derivatives",

abstract = "The impact of conformation and substitution on the geometric and electronic properties of derivatives is evaluated from the results of quantum-mechanical calculations performed at the Hartree-Fock semiempirical and density functional theory levels. Special attention is paid to the evolution of the dipole moments and ionization potentials, which are key parameters that can affect the transport properties in these materials.",

author = "M. Malagoli and M. Manoharan and B. Kippelen and Br{\'e}das, {J. L.}",

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AU - Malagoli, M.

AU - Manoharan, M.

AU - Kippelen, B.

AU - Brédas, J. L.

PY - 2002/3/12

Y1 - 2002/3/12

N2 - The impact of conformation and substitution on the geometric and electronic properties of derivatives is evaluated from the results of quantum-mechanical calculations performed at the Hartree-Fock semiempirical and density functional theory levels. Special attention is paid to the evolution of the dipole moments and ionization potentials, which are key parameters that can affect the transport properties in these materials.

AB - The impact of conformation and substitution on the geometric and electronic properties of derivatives is evaluated from the results of quantum-mechanical calculations performed at the Hartree-Fock semiempirical and density functional theory levels. Special attention is paid to the evolution of the dipole moments and ionization potentials, which are key parameters that can affect the transport properties in these materials.

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U2 - 10.1016/S0009-2614(02)00115-X

DO - 10.1016/S0009-2614(02)00115-X

M3 - Article

AN - SCOPUS:0037066028

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VL - 354

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EP - 290

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Impact of conformation on the dipole moment of bis-triarylamine derivatives

Abstract

ASJC Scopus subject areas

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