Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute

Abstract

In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid was found using B3LYP functional and 6-31G(d,p) basis set. Electronic absorption spectrum of this molecule in ethanol solution was measured in the range of 300-600 nm and interpreted using the PCM/TDDFT method (with the B3LYP, CAMB3LYP, M06-2X functionals) with 6-31G(d,p) and 6-31++G(d,p) basis sets. The observed and calculated line positions and intensities are well agreed.

Original language	English
Pages (from-to)	40-45
Number of pages	6
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	87
DOIs	https://doi.org/10.1016/j.saa.2011.10.075
Publication status	Published - 15 Feb 2012

Keywords

Charge transfer transitions
Density functional theory
Tetraphenylporphyrin derivatives

ASJC Scopus subject areas

Instrumentation
Atomic and Molecular Physics, and Optics
Analytical Chemistry
Spectroscopy

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10.1016/j.saa.2011.10.075

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Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute. / Valiev, R. R.; Ermolina, E. G.; Kalugina, Yu N.; Kuznetsova, R. T.; Cherepanov, V. N.

In: Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 87, 15.02.2012, p. 40-45.

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

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title = "Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute",

abstract = "In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid was found using B3LYP functional and 6-31G(d,p) basis set. Electronic absorption spectrum of this molecule in ethanol solution was measured in the range of 300-600 nm and interpreted using the PCM/TDDFT method (with the B3LYP, CAMB3LYP, M06-2X functionals) with 6-31G(d,p) and 6-31++G(d,p) basis sets. The observed and calculated line positions and intensities are well agreed.",

keywords = "Charge transfer transitions, Density functional theory, Tetraphenylporphyrin derivatives",

author = "Valiev, {R. R.} and Ermolina, {E. G.} and Kalugina, {Yu N.} and Kuznetsova, {R. T.} and Cherepanov, {V. N.}",

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AU - Valiev, R. R.

AU - Ermolina, E. G.

AU - Kalugina, Yu N.

AU - Kuznetsova, R. T.

AU - Cherepanov, V. N.

PY - 2012/2/15

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N2 - In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid was found using B3LYP functional and 6-31G(d,p) basis set. Electronic absorption spectrum of this molecule in ethanol solution was measured in the range of 300-600 nm and interpreted using the PCM/TDDFT method (with the B3LYP, CAMB3LYP, M06-2X functionals) with 6-31G(d,p) and 6-31++G(d,p) basis sets. The observed and calculated line positions and intensities are well agreed.

AB - In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid was found using B3LYP functional and 6-31G(d,p) basis set. Electronic absorption spectrum of this molecule in ethanol solution was measured in the range of 300-600 nm and interpreted using the PCM/TDDFT method (with the B3LYP, CAMB3LYP, M06-2X functionals) with 6-31G(d,p) and 6-31++G(d,p) basis sets. The observed and calculated line positions and intensities are well agreed.

KW - Charge transfer transitions

KW - Density functional theory

KW - Tetraphenylporphyrin derivatives

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