Abstract

The quadratic hyperpolarizability ( β) of 4-(dimethylamino-4′-stilbazole)tungsten pentacarbonyl (W(CO) 5DAS) organometallic chromophore has been studied by DFT/TDDFT methods. The intrinsical mechanism for the second-order response has been ascribed to the contribution from metal-to-ligand charge transfer. The consideration of the solvent effect quantitatively improves the consistency of the calculated data with the experimental data, and switches the β vec sign. The β vec value is remarkably sensitive to the polarized solvent and even exhibits the different mechanisms for the second-order response in gas and solution phases. The possibilities of using this intriguing effect in the perspective of a molecular switch device are evaluated.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

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.