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 | |
| 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
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
}
TY - JOUR
T1 - Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute
AU - Valiev, R. R.
AU - Ermolina, E. G.
AU - Kalugina, Yu N.
AU - Kuznetsova, R. T.
AU - Cherepanov, V. N.
PY - 2012/2/15
Y1 - 2012/2/15
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
UR - http://www.scopus.com/inward/record.url?scp=84962385692&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84962385692&partnerID=8YFLogxK
U2 - 10.1016/j.saa.2011.10.075
DO - 10.1016/j.saa.2011.10.075
M3 - Article
C2 - 22154262
AN - SCOPUS:84962385692
VL - 87
SP - 40
EP - 45
JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
SN - 1386-1425
ER -