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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 87; pp. 40 - 45
• Main Authors: Valiev, R.R., Ermolina, E.G., Kalugina, Yu.N., Kuznetsova, R.T., Cherepanov, V.N.
• Format: Journal Article
• Language: English
• Published: England Elsevier B.V 15-02-2012
• Subjects: Charge transfer transitions; Density functional theory; Edetic Acid - chemistry; Electrons; Models, Molecular; Porphyrins - chemistry; Quantum Theory; Spectrophotometry, Ultraviolet; Tetraphenylporphyrin derivatives; Density functional theory; Tetraphenylporphyrin derivatives; Charge transfer transitions
• ISSN: 1386-1425; 1873-3557
• DOI: 10.1016/j.saa.2011.10.075

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► In the framework of density functional theory the equilibrium geometry of the ground electronic state of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid. ► 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. ► The observed and calculated band positions and intensities are well agreed.
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.