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首页> 外文期刊>Chemistry: A European journal >The first metal (Nd3+ Mn2+, and Pb2+) coordination compounds of 3,5-dinitrotyrosine and their nonlinear optical properties
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The first metal (Nd3+ Mn2+, and Pb2+) coordination compounds of 3,5-dinitrotyrosine and their nonlinear optical properties

机译：3,5-二硝基酪氨酸的第一金属（Nd3 + Mn2 +和Pb2 +）配位化合物及其非线性光学性质

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摘要

The reactions of 3,5-dinitrotyrosine (H2DNTY) with Nd(NO3)(3).6H(2)O, Mn(ClO4)(2).6H(2)O, and Pb(OAc)(2) afforded three homochiral compounds: discrete [Nd(Hdnty)(2)(NO3)(H2O)(5)].3H(2)O (1) and two- and three-dimensional coordination polymers, [Mn(HdntY)(2)] (2) and [Pb(dnty)(0.5H(2)O)] (3), respectively. The Nd atom in 1 displays a tricapped trigonal prism and supramolecular weak interactions, such as it-a stacking and H-bonds, between amino and nitro groups result in the formation of a three-dimensional network through these interactions. 2 has a two-dimensional square-grid topological net while 3 has the first three-dimensional homochiral ThSi2 net. To the best of our knowledge, these are the first metal coordination compounds with 3,5-dinitrotyrosine. Preliminary second harmonic generation (SHG) investigations indicated that 1 and 2 are SHG active with estimated responses 5 and 6 times larger than that of urea, respectively, while 3 is SHG non-active (obeying the Klainman symmetry requirement). Strong enhancement of their SHG efficiency, compared with H2DNTY, may be due to 1) the addition of a good donor-pi-acceptor organic chromophore into the compound resulting in superior qualities of both inorganic and organic materials and 2) the H-bonds that persist in them. Crystal data: 1: C18H32N7O25Nd, M-r = 890.75 g mol(-1), monoclinic, P2(1), a = 7.0179(7), b = 27.060(3), c = 8.3097(8)Angstrom, alpha = gamma = 90.00, beta = 95.646(2)degrees, V = 1570.4(3)Angstrom(3), Z = 2, rho(calcd) = 1.884 Mg M-3, R-1 = 0.0489, wR(2) = 0.1223, mu = 17.67 mm(-1), S = 0.811, Flack value = 0.003(13); 2 : C18H16N6O14Mn, M-r = 595.31 g mol(-1), orthorhombic, P2(1)2(1)2, a = 8.4381(14), b=13.639(2), c = 19.697(3)Angstrom, alpha = beta = gamma = 90.00degrees, V = 2266.9(6) Angstrom(3), Z=4, rho(calcd) = 1.744 Mg m(-3), R-1 = 0.0866, wR(2) = 0.2030, mu = 6.72 mm(-1), S = 1.095, Flack value = 0.02(6); 3:, C6H8N3O7.5Pb, M-r = 485.37g mol(-1), tetragonal, P4(1)2(1)2, a = 12.8136(12), b = 12.8136(12), c = 14.931(2), alpha = beta = gamma =90.00degrees, V = 2451.5(5) Angstrom(3), Z = 8, rho(calcd) = 1.885 Mg m(-3), R-1 = 0.0564, wR(2) = 0.1323, mu = 6.942mm(-1), S=0.878, Flack value = 0.03(2). For space group P4(3)2(1)2: R-1= 0.0672, wR(2) = 0.1656, S = 1.034, Flack value = 1.02(3); this suggests the chosen space group P4(1)2(1)2 is correct.
机译：3,5-二硝基酪氨酸（H2DNTY）与Nd（NO3）（3）.6H（2）O，Mn（ClO4）（2）.6H（2）O和Pb（OAc）（2）的反应同手性化合物：离散的[Nd（Hdnty）（2）（NO3）（H2O）（5）]。3H（2）O（1）以及二维和三维配位聚合物，[Mn（HdntY）（2）] （2）和[Pb（dnty）（0.5H（2）O）]（3）。 1中的Nd原子显示出三棱锥的三棱柱和氨基与硝基之间的超分子弱相互作用（如堆积和氢键），通过这些相互作用形成了三维网络。 2具有二维正方形网格拓扑网络，而3具有第一个三维同手性ThSi2网络。据我们所知，这是第一种具有3,5-二硝基酪氨酸的金属配位化合物。初步的二次谐波生成（SHG）研究表明，1和2是SHG活性，估计响应分别是尿素的5和6倍，而3则是SHG非活性（遵守Klainman对称性要求）。与H2DNTY相比，它们的SHG效率大大提高，可能是由于1）向化合物中添加了良好的供体-π-受体有机发色团，从而使无机和有机材料均具有优异的品质，以及2）坚持他们。晶体数据：1：C18H32N7O25Nd，Mr = 890.75 g mol（-1），单斜晶系，P2（1），a = 7.0179（7），b = 27.060（3），c = 8.3097（8）埃，alpha =伽马= 90.00，beta = 95.646（2）度，V = 1570.4（3）埃（3），Z = 2，rho（计算）= 1.884 Mg M-3，R-1 = 0.0489，wR（2）= 0.1223，mu = 17.67毫米（-1），S = 0.811，松散度= 0.003（13）; 2：C18H16N6O14Mn，Mr = 595.31 g mol（-1），斜方晶，P2（1）2（1）2，a = 8.4381（14），b = 13.639（2），c = 19.697（3）埃，alpha = beta =伽玛= 90.00度，V = 2266.9（6）埃（3），Z = 4，rho（计算）= 1.744 Mg m（-3），R-1 = 0.0866，wR（2）= 0.2030，mu = 6.72毫米（-1），S = 1.095，松散度= 0.02（6）; 3：C6H8N3O7.5Pb，Mr = 485.37g mol（-1），四角形，P4（1）2（1）2，a = 12.8136（12），b = 12.8136（12），c = 14.931（2）， alpha = beta =伽马= 90.00度，V = 2451.5（5）埃（3），Z = 8，rho（计算）= 1.885 Mg m（-3），R-1 = 0.0564，wR（2）= 0.1323， mu = 6.942mm（-1），S = 0.878，Flack值= 0.03（2）。对于空间组P4（3）2（1）2：R-1 = 0.0672，wR（2）= 0.1656，S = 1.034，Flack值= 1.02（3）;这表明所选的空间组P4（1）2（1）2是正确的。

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