title: A facile synthetic route to a new SHG material with two types of parallel π-conjugated planar triangular units.
abstract: A new SHG material, namely, Pb2(BO3)(NO3), which contains parallel π-conjugated nitrate and borate anions, was obtained through a facile hydrothermal reaction by using Pb(NO3)2 and Mg(BO2)2⋅H2O as starting materials. Its structure contains honeycomb [Pb2(BO3)]∞ layers with noncoordination [NO3](-) anions located at the interlayer space. Pb2(BO3)(NO3) shows a remarkable strong SHG response of approximately 9.0 times that of potassium dihydrogen phosphate (KDP) and the material is also phase-matchable. The large SHG coefficient of Pb2(BO3)(NO3) arises from the synergistic effect of the stereoactive lone pairs on Pb(2+) cations and parallel alignment of π-conjugated BO3 and NO3 units. Based on its unique properties, Pb2(BO3)(NO3) may have great potential as a high performance NLO material in photonic applications.
authors: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (P. R. China) http://mjg.fjirsm.ac.cn/
authors: Jun-Ling
authors: JL
authors: Song
authors: Chun-Li
authors: CL
authors: Hu
authors: Xiang
authors: X
authors: Xu
authors: Fang
authors: F
authors: Kong
authors: Jiang-Gao
authors: JG
authors: Mao
keywords: density functional calculations; hydrothermal synthesis; lone-pair cations; second-harmonic generation