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 |
Keywords
- Charge transfer transitions
- Density functional theory
- Tetraphenylporphyrin derivatives
ASJC Scopus subject areas
- Instrumentation
- Atomic and Molecular Physics, and Optics
- Analytical Chemistry
- Spectroscopy
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Valiev, R. R., Ermolina, E. G., Kalugina, Y. N., Kuznetsova, R. T., & Cherepanov, V. N. (2012). Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 87, 40-45. https://doi.org/10.1016/j.saa.2011.10.075