7,7\'-Bis[(aza-18-crown-6)carbonyl]thioindigo: Synthesis, Experimental, Theoretical Characterization and Biological Activities
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...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Society of Turaz Bilim
2013-03-01
|
| Series: | Medicine Science |
| Subjects: | |
| Online Access: | http://www.ejmanager.com/fulltextpdf.php?mno=28531 |
| Summary: | 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 [Med-Science 2013; 2(1.000): 386-402] |
|---|---|
| ISSN: | 2147-0634 |