- Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization.
Synthesis, structure, spectral properties and DFT quantum chemical calculations of 4-aminoazobenzene dyes. Effect of intramolecular hydrogen bonding on photoisomerization.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy (2016-12-27)
Anton Georgiev, Emil Bubev, Deyan Dimov, Denitsa Yancheva, Ivaylo Zhivkov, Jozef Krajčovič, Martin Vala, Martin Weiter, Maria Machkova
PMID28024251
要旨
In this paper three different "push-pull" 4-aminoazobenzene dyes have been synthesized in order to characterize their photochromic behavior in different solvents. The molecular geometry was optimized by DFT/B3LYP functional combined with the standard 6-31+G(d,p) basis set for trans (E) and cis (Z) isomers and the energy levels of HOMO and LUMO frontier orbitals were computed using IEFPCM solvation in CHCl