Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

G. Ricciardi; A. Rosa; E.J. Baerends; S. Dr. van Gisbergen

doi:10.1021/ja020554x

Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

G. Ricciardi, A. Rosa, E.J. Baerends, S. Dr. van Gisbergen

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

Abstract

The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and Th are studied with time-dependent density functional theory (TDDFT). A ground-state electronic structure analysis reveals that the highest occupied one-electron levels are, as expected, composed of the porphyrin a

Original language	English
Pages (from-to)	12319-34
Journal	Journal of the American Chemical Society
Volume	124
Issue number	41
DOIs	https://doi.org/10.1021/ja020554x
Publication status	Published - 2002

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10.1021/ja020554x

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title = "Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series",

abstract = "The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and Th are studied with time-dependent density functional theory (TDDFT). A ground-state electronic structure analysis reveals that the highest occupied one-electron levels are, as expected, composed of the porphyrin a",

author = "G. Ricciardi and A. Rosa and E.J. Baerends and {Dr. van Gisbergen}, S.",

year = "2002",

doi = "10.1021/ja020554x",

language = "English",

volume = "124",

pages = "12319--34",

journal = "Journal of the American Chemical Society",

issn = "0002-7863",

publisher = "American Chemical Society",

number = "41",

}

Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series. / Ricciardi, G.; Rosa, A.; Baerends, E.J. et al.
In: Journal of the American Chemical Society, Vol. 124, No. 41, 2002, p. 12319-34.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

T1 - Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

AU - Ricciardi, G.

AU - Rosa, A.

AU - Baerends, E.J.

AU - Dr. van Gisbergen, S.

PY - 2002

Y1 - 2002

N2 - The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and Th are studied with time-dependent density functional theory (TDDFT). A ground-state electronic structure analysis reveals that the highest occupied one-electron levels are, as expected, composed of the porphyrin a

AB - The electronic absorption spectra of the bis(porphyrin) sandwich complexes of the metals Zr, Ce, and Th are studied with time-dependent density functional theory (TDDFT). A ground-state electronic structure analysis reveals that the highest occupied one-electron levels are, as expected, composed of the porphyrin a

U2 - 10.1021/ja020554x

DO - 10.1021/ja020554x

M3 - Article

SN - 0002-7863

VL - 124

SP - 12319

EP - 12334

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 41

ER -

Electronic structure, chemical bond, and optical spectra of metal bis(porphyrin) complexes: a DFT/TDDFT study of the bis(porphyrin)M(IV) (M = Zr, Ce, Th) series

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