Abstract
Geometry optimization of target complexes were performed at the level of B3LYP/ LanL2DZ/6-31G*, and their absorption spectra and the second nonlinear optical properties were calculated at the TD-B3LYP/LANL2DZ/6-31++G** level and B3LYP/LANL2DZ/6-31++G** level, respectively. The results indicate that the introduction of conjugated substituting groups of electron-donor and conjugated substituting groups of strong electron-accepter makes maximal absorption wavelength red-shifted and blue-shifted, respectively. The introduction of conjugated substituting groups resultes in obvious increase of second nonlinear optical properties for IrQ3 complexes. The electronic transfer belongs to intra-ligand charge transfer (LLCT) for AgQ complexes, and LLCT mixed with partially metal-to-ligand charge transfer for PtQ2 and IrQ3 complexes. There is no effect of substituting groups on transition properties for AgQ, PtQ2 and IrQ3 complexes.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.