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Preparation, Structure, and Second‐order Nonlinear Optical Properties of a Borate‐Carboxylic Acid Compound: NH 4 B[ d‐ (+)‐C 4 H 4 O 5 ] 2 ·H 2 O
Author(s) -
Chen Zhaohui,
Pan Shilie,
Jing Qun,
Yang Yun,
Dong Xiaoyu,
Bian Qiang,
Han Jian,
Dong Lingyun,
Yang Zhihua
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300202
Subject(s) - orthorhombic crystal system , boron , crystallography , powder diffraction , raman spectroscopy , crystal structure , hydrogen bond , molecule , second harmonic generation , infrared spectroscopy , chemistry , materials science , analytical chemistry (journal) , physics , optics , organic chemistry , laser
The organic‐inorganic hybrid nonlinear optical (NLO) material NH 4 B( d‐ (+)‐C 4 H 4 O 5 ) 2 · H 2 O (NBC) was synthesized in a borate‐carboxylic acid system. Its structure was determined by single crystal X‐ray diffraction. It crystallizes in the orthorhombic system, space group Pna 2 1 (No. 33), with cell parameters a = 11.484(6) Å, b = 5.354(3) Å, c = 21.079(12) Å, V = 1296.0(12), Z = 4. It exhibits a three‐dimensional pseudo tunnel structure consisting of fundamental building block [B( d‐ (+)‐C 4 H 4 O 5 ) 2 ] – anions. The small cavities are occupied by the H 2 O molecules and NH 4 + cations, which stabilize the whole structure by O–H ··· O and N–H ··· O hydrogen bonds. The powder X‐ray diffraction (PXRD) of the crystal was also recorded. Elemental analyses, FT‐IR and FT‐Raman spectra analyses, thermal analysis, and diffuse‐reflectance spectra for the compound are also presented, as are band structures and density of states calculation. Nonlinear optical measurements indicate that the material has second harmonic generation (SHG) properties and is phase‐matchable.