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 |
Keywords
- charge transfer transitions
- density functional theory
- tetraphenylporphyrun
ASJC Scopus subject areas
- Physics and Astronomy(all)
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Valiev, R. R., Cherepanov, V. N., Kuznetsova, R. T., & Ermolina, E. G. (2012). Electronic absorption spectrum of monoaminosubstituted tetraphenylporphyrin with diethylenetriaminepenetaacetic acid for the substitute. Russian Physics Journal, 55(4), 378-382. https://doi.org/10.1007/s11182-012-9822-5