Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives

Kiet A. Nguyen; Paul N. Day; Ruth Pachter; Sergei Tretiak; V. Chernyak; Shaul Mukamel

doi:10.1021/jp020053y

Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives

Kiet A. Nguyen
, Paul N. Day
, Ruth Pachter
, Sergei Tretiak
, V. Chernyak
, Shaul Mukamel

Los Alamos National Laboratory

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

86 Scopus citations

Abstract

The absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and their β-halogenated derivatives are calculated and analyzed using time-dependent density functional theory (TDDFT) and time-dependent Hartree-Fock theory based on the intermediate neglect differential overlap/spectroscopic approximation (TDHF-INDO/S) to obtain the origin of the spectral shifts in color and intensity. Analysis of the spectral shifts is carried out to account for the effects of phenyl, fluoro, chloro, and bromo substituents on the spectra. The spectroscopic trends predicted by TDHF-INDO/S compare well with the more accurate time-dependent density functional theory results and with available experimental data.

Original language	English
Pages (from-to)	10285-10293
Number of pages	9
Journal	Journal of Physical Chemistry A
Volume	106
Issue number	43
DOIs	https://doi.org/10.1021/jp020053y
State	Published - Oct 31 2002

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title = "Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives",

abstract = "The absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and their β-halogenated derivatives are calculated and analyzed using time-dependent density functional theory (TDDFT) and time-dependent Hartree-Fock theory based on the intermediate neglect differential overlap/spectroscopic approximation (TDHF-INDO/S) to obtain the origin of the spectral shifts in color and intensity. Analysis of the spectral shifts is carried out to account for the effects of phenyl, fluoro, chloro, and bromo substituents on the spectra. The spectroscopic trends predicted by TDHF-INDO/S compare well with the more accurate time-dependent density functional theory results and with available experimental data.",

author = "Nguyen, \{Kiet A.\} and Day, \{Paul N.\} and Ruth Pachter and Sergei Tretiak and V. Chernyak and Shaul Mukamel",

year = "2002",

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TY - JOUR

T1 - Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives

AU - Nguyen, Kiet A.

AU - Day, Paul N.

AU - Pachter, Ruth

AU - Tretiak, Sergei

AU - Chernyak, V.

AU - Mukamel, Shaul

PY - 2002/10/31

Y1 - 2002/10/31

N2 - The absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and their β-halogenated derivatives are calculated and analyzed using time-dependent density functional theory (TDDFT) and time-dependent Hartree-Fock theory based on the intermediate neglect differential overlap/spectroscopic approximation (TDHF-INDO/S) to obtain the origin of the spectral shifts in color and intensity. Analysis of the spectral shifts is carried out to account for the effects of phenyl, fluoro, chloro, and bromo substituents on the spectra. The spectroscopic trends predicted by TDHF-INDO/S compare well with the more accurate time-dependent density functional theory results and with available experimental data.

AB - The absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and their β-halogenated derivatives are calculated and analyzed using time-dependent density functional theory (TDDFT) and time-dependent Hartree-Fock theory based on the intermediate neglect differential overlap/spectroscopic approximation (TDHF-INDO/S) to obtain the origin of the spectral shifts in color and intensity. Analysis of the spectral shifts is carried out to account for the effects of phenyl, fluoro, chloro, and bromo substituents on the spectra. The spectroscopic trends predicted by TDHF-INDO/S compare well with the more accurate time-dependent density functional theory results and with available experimental data.

UR - https://www.scopus.com/pages/publications/0037206772

U2 - 10.1021/jp020053y

DO - 10.1021/jp020053y

M3 - Article

SN - 1089-5639

VL - 106

SP - 10285

EP - 10293

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 43

ER -

Analysis of absorption spectra of zinc porphyrin, zinc meso-tetraphenylporphyrin, and halogenated derivatives

Abstract

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