摘要
以哌嗪和4-氯苯氧乙酸为原料合成了1种新型有机分子盐化合物,(C_4H_(12)N_2)·(C_8H_6ClO_3)_2(Ⅰ).对化合物(Ⅰ)进行红外吸收光谱、CHN元素分析和X-射线单晶衍射表征,结果表明:该化合物在三斜晶系P-1空间群结晶,晶胞参数a=5.7575(8),b=7.3157(10),c=13.2038(19);α=100.617(2)°,β=99.701(2)°,γ=96.682(2)°,V=532.54(13)~3;吸收系数μ=0.345mm-1,计算密度D_c=1.432 Mg/m^3,分子中电子数F(000)=240.对于衍射强度I>2σ(Ⅰ)的2547个可观测衍射点,残差因子R_1=0.0519,权重残差因子wR_2=0.1287.晶体堆积中,4个N-H…O氢键依次将两个阴离子和两个阳离子连接起来形成R_4~4(18)环,进而形成平行于[100]轴的一维链.相邻的一维链通过C-H…π和π…π作用最终使化合物(Ⅰ)晶体形成三维网络结构.通过Hirshfeld表面分析对分子间作用进行讨论,表明化合物中分子间作用力主要来自于N-H…O、氢键.通过RB3LYP/6-31G(d)方法对化合物分子轨道、mulliken电荷进行计算.Hirshfeld表面分析、前沿分子轨道分析表明化合物具有较好的动力学稳定性.
One molecular organic salt based on piperazine and 4-chlorophenoxyacetic acid,（C4H（12）N2）·（C8H6ClO3）2（Ⅰ）,has been synthesized and characterized by infrared,elemental analysis and X-ray diffraction.The organic adduct（Ⅰ）was crystallized in the triclinic P-1space group with a=5.7575（8）A,b=7.3157（10）A,c=13.2038（19）A;α=100.617（2）°,β=99.701（2）°,γ=96.682（2）°,V=532.54（13）A^3;μ=0.345mm^1,Dc=1.432 Mg/m-3,F（000）=240,R1=0.0519,wR2=0.1287 for 2547observed reflections（I2σ（Ⅰ））.Its intermolecular interactions was analyzed in details using Hirshfeld surface and fingerprint plot and electronic structure was calculated at the RB3LYP/6-31G（d）level.Four intermolecular N-H…O hydrogen bonds linked each two cationic and anionic ions together,generating 1Dchain along[100]axis in which an R4-4（18）ring was formed.These adjacent chains were finally arranged into a 3D framework by C-H…πandπ…πinteractions.Investigation of intermolecular interaction via Hirshfeld surface analysis indicates that these close contacts are mainly ascribed to N-H…O hydrogen bonding.Frontier molecular orbital analysis shows that compound（Ⅰ）possesses a higher kinetic stability.
出处
《华中师范大学学报（自然科学版）》
CAS
北大核心
2016年第4期571-578,共8页
Journal of Central China Normal University：Natural Sciences
基金
中央高校基本科研业务费资助项目(20205010031)
