Band deconvolution analysis of the absorption and magnetic circular dichroism spectral data of a planar phthalocyanine dimer

Nagao Kobayashi; Takamitsu Fukuda; Dominique Leliévre

doi:10.1021/ic991496s

Band deconvolution analysis of the absorption and magnetic circular dichroism spectral data of a planar phthalocyanine dimer

Nagao Kobayashi, Takamitsu Fukuda, Dominique Leliévre

SCI - Chemistry

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

50 Citations (Scopus)

Abstract

The electronic absorption and magnetic circular dichroism spectral data of a phhhalocyanine dicopper complex that is deduced to be very planar and to share a common benzene ring have been studied by band deconvolution analysis. The results were compared with those of the molecular orbital (MO) calculations within the framework of the Pariser-Parr-Pople (PPP) approximation. The results of the band deccnvolution analysis are in good agreement with those of the PPP calculations, allowing many bands to be reasonably assigned on the basis of the MO calculations. The validity of the PPP method for the MO calculation of large molecules is also emphasized.

Original language	English
Pages (from-to)	3632-3637
Number of pages	6
Journal	Inorganic chemistry
Volume	39
Issue number	16
DOIs	https://doi.org/10.1021/ic991496s
Publication status	Published - 2000 Aug 7

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Inorganic Chemistry

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10.1021/ic991496s

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title = "Band deconvolution analysis of the absorption and magnetic circular dichroism spectral data of a planar phthalocyanine dimer",

abstract = "The electronic absorption and magnetic circular dichroism spectral data of a phhhalocyanine dicopper complex that is deduced to be very planar and to share a common benzene ring have been studied by band deconvolution analysis. The results were compared with those of the molecular orbital (MO) calculations within the framework of the Pariser-Parr-Pople (PPP) approximation. The results of the band deccnvolution analysis are in good agreement with those of the PPP calculations, allowing many bands to be reasonably assigned on the basis of the MO calculations. The validity of the PPP method for the MO calculation of large molecules is also emphasized.",

author = "Nagao Kobayashi and Takamitsu Fukuda and Dominique Leli{\'e}vre",

year = "2000",

month = aug,

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doi = "10.1021/ic991496s",

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journal = "Inorganic Chemistry",

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T1 - Band deconvolution analysis of the absorption and magnetic circular dichroism spectral data of a planar phthalocyanine dimer

AU - Kobayashi, Nagao

AU - Fukuda, Takamitsu

AU - Leliévre, Dominique

PY - 2000/8/7

Y1 - 2000/8/7

N2 - The electronic absorption and magnetic circular dichroism spectral data of a phhhalocyanine dicopper complex that is deduced to be very planar and to share a common benzene ring have been studied by band deconvolution analysis. The results were compared with those of the molecular orbital (MO) calculations within the framework of the Pariser-Parr-Pople (PPP) approximation. The results of the band deccnvolution analysis are in good agreement with those of the PPP calculations, allowing many bands to be reasonably assigned on the basis of the MO calculations. The validity of the PPP method for the MO calculation of large molecules is also emphasized.

AB - The electronic absorption and magnetic circular dichroism spectral data of a phhhalocyanine dicopper complex that is deduced to be very planar and to share a common benzene ring have been studied by band deconvolution analysis. The results were compared with those of the molecular orbital (MO) calculations within the framework of the Pariser-Parr-Pople (PPP) approximation. The results of the band deccnvolution analysis are in good agreement with those of the PPP calculations, allowing many bands to be reasonably assigned on the basis of the MO calculations. The validity of the PPP method for the MO calculation of large molecules is also emphasized.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 16

ER -

Band deconvolution analysis of the absorption and magnetic circular dichroism spectral data of a planar phthalocyanine dimer

Abstract

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