TD-DFT calculations, dipole moments, and solvatochromic properties of 2-aminochromone-3-carboxaldehyde and its hydrazone derivatives
Omima M.I. Adly, Ali Taha, Shery A. Fahmy, Magdy A. Ibrahim
Abstract
H NMR chemical shifts of the prepared compounds were simulated by the gage independent atomic orbital (GIAO) method and compared with their experimental chemical shift values. The biological activity data were correlated with the frontier molecular orbitals. The photovoltaic behavior of the title compounds showed there was sufficient electron injection.
Topics & Concepts
SemicarbazideSolvatochromismHydrazoneDipoleChemistryComputational chemistryHydrochloridePhysical chemistryMedicinal chemistryOrganic chemistryMoleculeSynthesis of Organic CompoundsFree Radicals and AntioxidantsPhotochromic and Fluorescence Chemistry