7,7'-Bis[(aza-18-crown-6)carbonyl]thioindigo: Synthesis, Experimental, Theoretical Characterization and Biological Activities

Abstract
This work presents the characterization of 7,7′-Bis[(aza-18-crown-6)carbonyl]thioindigo (I) by quantum chemical calculations and spectral techniques. The molecular geometry, frontier molecular orbitals (FMO), molecular electrostatic potentials (MEP) and nonlinear optical properties of I in the ground state have been calculated using the density functional method (B3LYP) with the 6−31G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure. The predicted non-linear optical properties of I are greater than ones of urea. The title compound has been tested in vitro for biological effects. The title compound was found to exhibit significant antimicrobial and antioxidant activity