Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute

Abstract

The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is measured in the wavelength range 400-650 nm and interpreted by the PCM/TDDFT method (with B3LYP and CAMB3LYP functionals) in the 6-31G (d, p) basis.

Original language	English
Pages (from-to)	378-382
Number of pages	5
Journal	Russian Physics Journal
Volume	55
Issue number	4
DOIs	https://doi.org/10.1007/s11182-012-9822-5
Publication status	Published - Sep 2012

Keywords

charge transfer transitions
density functional theory
tetraphenylporphyrun

ASJC Scopus subject areas

Physics and Astronomy(all)

Access to Document

10.1007/s11182-012-9822-5

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title = "Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute",

abstract = "The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is measured in the wavelength range 400-650 nm and interpreted by the PCM/TDDFT method (with B3LYP and CAMB3LYP functionals) in the 6-31G (d, p) basis.",

keywords = "charge transfer transitions, density functional theory, tetraphenylporphyrun",

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

year = "2012",

month = sep,

doi = "10.1007/s11182-012-9822-5",

language = "English",

volume = "55",

pages = "378--382",

journal = "Russian Physics Journal",

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T1 - Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute

AU - Valiev, R. R.

AU - Cherepanov, V. N.

AU - Kuznetsova, R. T.

AU - Ermolina, E. G.

PY - 2012/9

Y1 - 2012/9

N2 - The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is measured in the wavelength range 400-650 nm and interpreted by the PCM/TDDFT method (with B3LYP and CAMB3LYP functionals) in the 6-31G (d, p) basis.

AB - The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is measured in the wavelength range 400-650 nm and interpreted by the PCM/TDDFT method (with B3LYP and CAMB3LYP functionals) in the 6-31G (d, p) basis.

KW - charge transfer transitions

KW - density functional theory

KW - tetraphenylporphyrun

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