Electronic absorption spectrum of monoamine tetraphenylporphyrin with the complexon of ethylenediaminetetraacetic acid as substitute

R. R. Valiev, E. G. Ermolina, Yu N. Kalugina, R. T. Kuznetsova, V. N. Cherepanov

Результат исследований: Материалы для журналаСтатьярецензирование

11 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаАнглийский
Страницы (с-по)40-45
Число страниц6
ЖурналSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Том87
DOI
СостояниеОпубликовано - 15 фев 2012

ASJC Scopus subject areas

  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Analytical Chemistry
  • Spectroscopy

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