2,4-二硝基苯丙氨酸钠盐·2,4-二硝基苯丙氨酸的合成、分子结构和二次谐波效应

合成了一种新的有非线性光学性能的标题化合物晶体NaAP·HAP,晶体属正交晶系,空间群为P2_12_12_1,a=25.773(6),b=12.377(3),c=7.2037(6)(?),z=4,D_c=1.54g·cm~(-3)。晶体结构由HAP分子(2,4-二硝基苯丙氨酸)、AP~-离子和Na~+离子组成。Na~+离子由周围的六个氧原子形成扭曲的八面体配位。这些NaO_6八面体通过共点形成无限链状结构。可用晶体结构的空间因素来解释实验测定的MAP和NaAP·HAP的二次谐波相对强度的顺序。

SYNTHESIS, MOLECULAR STRUCTURE AND SECOND-HARMONIC GENERATION EFFECT FOR SODIUM N-(2,4-DINITROPHENYL) AMINOPROPIONATE-N-(2,4-DINITROPHENYL) AMINOPROPIONIC ACID

A new crystal of nonlinear optics, NaAP ?HAP, has been synthesized and studies. The crystal is orthorhombic with a = 25.773(6), b= 12.377(3), c=7.2037(6)A, V=2298A3, space group P212121, Z = 4, Dc= 1.54g ?cm-3. The structure was solved by combined method of direct method and Patterson function method, and then refined by least-square method to a final reliability of R = 0.049 for 1804 mean observation reflections. The structure consists of HAPN02molecule , AP- anion and Na+ cation. In this crystal sodium cationis surrounded by six oxygen atoms, these NaO6 octahedra are linked together by sharing oxygen vertex, forming an infinite chain. The order of measured relative intensities of the second-harmonic signal for MAP and for NaAP ?HAP can be explained on the basis of steric factor.