K3C6N7O3•2H2O: A Multifunctional Nonlinear Optical Cyamelurate Crystal with Colossal π-Conjugated Orbitals

The delocalized pi-conjugated units are considered as an advantageous gene for improving the optical nonlinearity of acentric crystals. For the first time, we synthesized a new acentric SHG-active metal cyamelurate crystal K3C6N7O3 center dot 2H(2)O (I) by a facile solution method, containing a colossal planar pi-conjugated (C6N7O3)(3-) unit. It displays a strong second-order harmonic generation (SHG) of 4 X KDP and a giant anisotropic birefringence of 0.446 at 1064 nm. The theoretical calculations reveal that such substantial improvement is contributed from the strong molecular susceptibility of (C6N7O3)(3-) units and their near-perfect coplanar arrangement. Moreover, I exhibits a broadband ultraviolet photoluminescence at 366 nm, suggesting its multifunctional capacity and great potential for compact highly integrated optoelectronic devices.

Automated summary

A new acentric crystal K3C6N7O3·2H(2)O (I) with strong second-order harmonic generation (SHG) and giant anisotropic birefringence has been synthesized. The improvement in optical properties is attributed to the strong molecular susceptibility of the conjugated units and their near-perfect coplanar arrangement.