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.
|Журнал||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Состояние||Опубликовано - 15 фев 2012|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Analytical Chemistry