Photophysical and computational investigation of the intermolecular interactions of pyrene with phenothiazine and promazine


Güloğlu P. , Açar Selçuki N.

CHEMICAL PHYSICS, vol.478, pp.150-158, 2016 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 478
  • Publication Date: 2016
  • Doi Number: 10.1016/j.chemphys.2016.03.023
  • Title of Journal : CHEMICAL PHYSICS
  • Page Numbers: pp.150-158

Abstract

The intermolecular interactions between the pyrene (Py) (as acceptor) and phenothiazine (Pheno), promazine (Prom) (as donors) were investigated using UV/Vis absorption and fluorescence spectroscopy. Fluorescence quenching rate constants for Py-Pheno and Py-Prom systems have been calculated approximately 10(10) M-1 s(-1), indicating diffusion controlled processes. A computational investigation has also been carried out in gas phase at omega B97XD/6-31G(d,p) level. Time-dependent density functional theory (TDDFT) was used to calculate the electronic transitions of molecules at B3LYP/6-311++G(d,p) level. Total electronic energies, complexation energies, free energy differences, excitation wavelengths, and HOMO-LUMO energy gaps are discussed in gas phase. Analyses of first excited singlet states have indicated charge transfers transitions between Py and Pheno, Prom through pi-pi stacking in gas phase at 433 nm and 466 nm, respectively. Due to its charge transfer character, Py-Pheno and Py-Prom systems seem to be appropriate models to investigate and design photosensitive materials. (C) 2016 Elsevier B.V. All rights reserved.