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
Key words: 7,7\'-bis[(aza-18-crown-6)carbonyl]thioindigo, dft, biological effects, mep
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