L-苯丙氨酸与大环锌配合物的手性拆分、晶体结构与单点能计算

摘要

外消旋大环锌配合物[Zn(rac-L)](ClO4)2(L=5,5,7,12,12,14-六甲基-1,4,8,11-四氮杂环十四烷)与L-苯丙氨酸(L-Phe)在弱碱性条件下反应制得单手性配合物[Zn(RR-L)(L-Phe)](ClO4)(2),其结构经IR,元素分析,圆二色光谱和X-射线单晶衍射表征.2(CCDC:1491999)属四方晶系,空间群P41,晶胞参数a=12.647(11)?,b=12.647(11)?,c=18.295(3)?,β=90°,V=2926.2(6)?3,Dc=1.393 g·cm-3,Z=4,μ=0.977 mm-1,R1=0.0407,wR2=0.0815.%A homochiral isomer of [Zn(RR-L)](ClO4) (2, L=5,5,7,12,12,14-hexamethyl-1,4, 8,11-tetraazacyclotetradecane , L-Phe) , was prepared by reaction of racemic zinc (Ⅱ) complex [ Zn ( rac-L) ] ( ClO4 ) 2 with L-Phe under the weak basic condition .The structure was characterized by IR , elemental analysis , CD spectra and X-ray single crystal diffraction .2 ( CCDC:1491999 ) belongs to tetragonal system, space group P41 with a=12.647(11) ?, b=12.647(11) ?, c=18.295(3) ?,β=90°, V=2926.2(6) ?3, Dc=1.393 g· cm-3, Z=4,μ=0.977 mm-1, R1 =0.0407, wR2 =0 .0815 .