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 output: Contribution to journalArticle

11 Citations (Scopus)

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 languageEnglish
Pages (from-to)40-45
Number of pages6
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume87
DOIs
Publication statusPublished - 15 Feb 2012

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Pulse code modulation
ethylenediaminetetraacetic acids
Ethylenediaminetetraacetic acid
Electronic states
Chelating Agents
Edetic Acid
functionals
electronic spectra
Density functional theory
Absorption spectra
Ethanol
ethyl alcohol
substitutes
density functional theory
absorption spectra
Molecules
Geometry
geometry
electronics
molecules

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

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 journalArticle

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AU - Kalugina, Yu N.

AU - Kuznetsova, R. T.

AU - Cherepanov, V. N.

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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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