Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies

A. Rosa; G. Ricciardi; E.J. Baerends; M. Zimin; M.A. Rodgers; S. Matsumoto; N. Ono

doi:10.1021/ic050838t

Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies

A. Rosa, G. Ricciardi, E.J. Baerends, M. Zimin, M.A. Rodgers, S. Matsumoto, N. Ono

Theoretical Chemistry

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

Abstract

The ground- and excited-state properties of a Ni(II) porphyrin bearing peripheral alkylthio group, NiOMTP (OMTP = 2,3,7,8,12,13,17,18-octakis methylthio porphyrinate) have been investigated by steady-state and time-resolved absorption spectrometry and DFT/TDDFT theoretical methods. Several conformations corresponding to different deformations of the porphyrin core and to different orientations of the alkylthio groups have been theoretically explored. The nearly degenerate, purely ruffled D

Original language	English
Pages (from-to)	6609-22
Journal	Inorganic Chemistry
Volume	44
Issue number	19
DOIs	https://doi.org/10.1021/ic050838t
Publication status	Published - 2005

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title = "Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies",

abstract = "The ground- and excited-state properties of a Ni(II) porphyrin bearing peripheral alkylthio group, NiOMTP (OMTP = 2,3,7,8,12,13,17,18-octakis methylthio porphyrinate) have been investigated by steady-state and time-resolved absorption spectrometry and DFT/TDDFT theoretical methods. Several conformations corresponding to different deformations of the porphyrin core and to different orientations of the alkylthio groups have been theoretically explored. The nearly degenerate, purely ruffled D",

author = "A. Rosa and G. Ricciardi and E.J. Baerends and M. Zimin and M.A. Rodgers and S. Matsumoto and N. Ono",

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T1 - Structural, optical, and photophysical properties of nickel(II) alkylthioporphyrins: insights from experimental and DFT/TDDFT studies

AU - Rosa, A.

AU - Ricciardi, G.

AU - Baerends, E.J.

AU - Zimin, M.

AU - Rodgers, M.A.

AU - Matsumoto, S.

AU - Ono, N.

PY - 2005

Y1 - 2005

N2 - The ground- and excited-state properties of a Ni(II) porphyrin bearing peripheral alkylthio group, NiOMTP (OMTP = 2,3,7,8,12,13,17,18-octakis methylthio porphyrinate) have been investigated by steady-state and time-resolved absorption spectrometry and DFT/TDDFT theoretical methods. Several conformations corresponding to different deformations of the porphyrin core and to different orientations of the alkylthio groups have been theoretically explored. The nearly degenerate, purely ruffled D

AB - The ground- and excited-state properties of a Ni(II) porphyrin bearing peripheral alkylthio group, NiOMTP (OMTP = 2,3,7,8,12,13,17,18-octakis methylthio porphyrinate) have been investigated by steady-state and time-resolved absorption spectrometry and DFT/TDDFT theoretical methods. Several conformations corresponding to different deformations of the porphyrin core and to different orientations of the alkylthio groups have been theoretically explored. The nearly degenerate, purely ruffled D

U2 - 10.1021/ic050838t

DO - 10.1021/ic050838t

M3 - Article

VL - 44

SP - 6609

EP - 6622

JO - Inorganic Chemistry

JF - Inorganic Chemistry

SN - 0020-1669

IS - 19

ER -