Abstract
A new class of molecules, consisting of substituted cyclohexadien-2-yl-amines, is proposed as candidates for new materials with non-linear optical properties. The first hyperpolarizability tensor components for these molecules are calculated at the CPHF/6-31G**++, CPDFT/B3LYP/6-31G**++ and CPDFT/X3LYP/6-31G**++ levels. The results are analyzed in terms of the partition of the tensor into its dipolar and octupolar components. The molecules present calculated β components with values comparable to those of p-nitro-aniline, but with structural features that should result in materials with more than one axis of optical activity, and without the common pitfall of classic push–pull molecules, namely, the tendency to form centro-symmetric crystals. Calculated EFISH values, for future comparison with experimental data, are also presented.
Sign-in/Register to access full text options 
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 callDisclaimer: 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.
