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 | |
| Publication status | Published - Sep 2012 |
Fingerprint
Keywords
- charge transfer transitions
- density functional theory
- tetraphenylporphyrun
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute. / Valiev, R. R.; Cherepanov, V. N.; Kuznetsova, R. T.; Ermolina, E. G.
In: Russian Physics Journal, Vol. 55, No. 4, 09.2012, p. 378-382.Research output: Contribution to journal › Article
}
TY - JOUR
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
UR - http://www.scopus.com/inward/record.url?scp=84866436431&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84866436431&partnerID=8YFLogxK
U2 - 10.1007/s11182-012-9822-5
DO - 10.1007/s11182-012-9822-5
M3 - Article
AN - SCOPUS:84866436431
VL - 55
SP - 378
EP - 382
JO - Russian Physics Journal
JF - Russian Physics Journal
SN - 1064-8887
IS - 4
ER -