Theoretical studies on geometry, solvent effect, and photochromic mechanism of two bis-Heterocyclic compounds containing pyrazolone ring

摘要

Two bis-heterocyclic compounds containing pyrazolone ring, 1-phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one and 1-phenyl-3-methyl-4-(6-hydro-4-methylamino-5-sulfo-2,3-pyrazine)-pyrazole-5-one, are investigated to gain a deeper insight into their geometries and photochromic mechanism by applying density functional theory. The solvent effects are simulated using the polarizable continuum model of the self-consistent reaction field theory. Bader's atomin-molecule theory is used to investigate the nature of hydrogen bonds. The data of energy, dipole moments, and the condensed Fukui functions have been calculated to assess the stability and reactivity of the title compounds.