Macrocycle-Macrocycle Interactions within One-dimensional Cu Phthalocyanine Chains

L. Guo; D. E. Ellis; K. C. Mundim; B. M. Hoffman

doi:10.1002/(SICI)1099-1409(199903)3:3<196::AID-JPP123>3.3.CO;2-3

Macrocycle-Macrocycle Interactions within One-dimensional Cu Phthalocyanine Chains

L. Guo, D. E. Ellis^*, K. C. Mundim, B. M. Hoffman

^*Corresponding author for this work

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

21 Scopus citations

Abstract

Interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment.

Original language	English (US)
Pages (from-to)	196-209
Number of pages	14
Journal	Journal of Porphyrins and Phthalocyanines
Volume	3
Issue number	3
DOIs	https://doi.org/10.1002/(SICI)1099-1409(199903)3:3<196::AID-JPP123>3.3.CO;2-3
State	Published - Mar 1999

Keywords

Conductivity
Density functional
Magnetic coupling
Molecular dynamics
Quasi-one dimensional

ASJC Scopus subject areas

General Chemistry

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10.1002/(SICI)1099-1409(199903)3:3<196::AID-JPP123>3.3.CO;2-3

Cite this

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title = "Macrocycle-Macrocycle Interactions within One-dimensional Cu Phthalocyanine Chains",

abstract = "Interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment.",

keywords = "Conductivity, Density functional, Magnetic coupling, Molecular dynamics, Quasi-one dimensional",

author = "L. Guo and Ellis, {D. E.} and Mundim, {K. C.} and Hoffman, {B. M.}",

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T1 - Macrocycle-Macrocycle Interactions within One-dimensional Cu Phthalocyanine Chains

AU - Guo, L.

AU - Ellis, D. E.

AU - Mundim, K. C.

AU - Hoffman, B. M.

PY - 1999/3

Y1 - 1999/3

N2 - Interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment.

AB - Interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment.

KW - Conductivity

KW - Density functional

KW - Magnetic coupling

KW - Molecular dynamics

KW - Quasi-one dimensional

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DO - 10.1002/(SICI)1099-1409(199903)3:3<196::AID-JPP123>3.3.CO;2-3

M3 - Article

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JO - Journal of Porphyrins and Phthalocyanines

JF - Journal of Porphyrins and Phthalocyanines

IS - 3

ER -

Macrocycle-Macrocycle Interactions within One-dimensional Cu Phthalocyanine Chains

Abstract

Keywords

ASJC Scopus subject areas

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