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Variable Asymmetric Chains in Transition Metal Oxyfluorides: Structure–Second-Harmonic-Generation Property Relationships
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2018-05-15 00:00:00 , DOI: 10.1021/acs.inorgchem.8b00903
Belal Ahmed 1 , Hongil Jo 1 , Seung-Jin Oh 1 , Kang Min Ok 1
Affiliation  

Four novel transition metal oxyfluorides, [Zn(pz)3][MoO2F4]·0.1H2O (1), [Zn(pz)2F2][Zn(pz)3]2[WO2F4]2 (2), [Cd(pz)4][Cd(pz)4(H2O)][MoO2F4]2·0.625H2O (3), and [Zn(mpz)3]2[MoO2F4]2 (4) (pz = pyrazole; mpz = 3-methyl pyrazole) have been synthesized. Compounds 1 and 4 contain helical chains. Compound 2 accommodates zigzag chains, and compound 3 has quasi-one-dimensional linear chains. The variable chain structures are found to be attributable to the different structure-directing anionic groups and hydrogen bonding interactions. Compound 4 crystallized in the noncentrosymmetric (NCS) polar space group, Pna21, is nonphase-matchable (Type I), and reveals a moderate second-harmonic-generation (SHG) efficiency (10 × α-SiO2). The observed SHG efficiency of compound 4 is due to the small net polarization occurring from the arrangement of ZnN3F2 trigonal bipyramids. Spectroscopic and thermal characterizations along with calculations for the title materials are reported.

中文翻译:

过渡金属氟氧化物中的可变不对称链:结构-第二次谐波生成特性关系

四种新型过渡金属氟氧化物[Zn(pz)3 ] [MoO 2 F 4 ]·0.1H 2 O(1),[Zn(pz)2 F 2 ] [Zn(pz)3 ] 2 [WO 2 F 4 ] 22),[Cd(pz)4 ] [Cd(pz)4(H 2 O)] [MoO 2 F 4 ] 2 ·0.625H 2 O(3)和[Zn(mpz)3 ] 2 [MoO 2 F 4 ] 24)(pz =吡唑; mpz = 3-甲基吡唑)已经合成。化合物14含有螺旋链。化合物2容纳锯齿形链,化合物3具有准一维线性链。发现可变链结构归因于不同的结构导向阴离子基团和氢键相互作用。化合物4的非中心对称(NCS)极性空间群结晶,PNA 2 1,是无相可匹配(I型),并揭示了一个温和的第二谐波产生(SHG)效率(10×α-的SiO 2)。观察到的化合物4的SHG效率这是由于ZnN 3 F 2三角双锥体的排列产生了小的净极化。报告了光谱和热表征以及标题材料的计算。
更新日期:2018-05-15
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