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

R. R. Valiev, E. G. Ermolina, Yu N. Kalugina, R. T. Kuznetsova, V. N. Cherepanov

Research School of Chemistry & Applied Biomedical Sciences

Research output: Contribution to journal › Article

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

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Keywords

Charge transfer transitions
Density functional theory
Tetraphenylporphyrin derivatives

ASJC Scopus subject areas

Instrumentation
Atomic and Molecular Physics, and Optics
Analytical Chemistry
Spectroscopy

Cite this

Valiev, R. R., Ermolina, E. G., Kalugina, Y. N., Kuznetsova, R. T., & Cherepanov, V. N. (2012). Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 87, 40-45. https://doi.org/10.1016/j.saa.2011.10.075

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

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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.

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Access to Document

10.1016/j.saa.2011.10.075