Hydrothermal Processing,Characterization and Theoretical Calculations of a Copper(Ⅱ)

Hydrothermal Processing,Characterization and Theoretical Calculations of a Copper(II)Compound with 1,10-Phenanthroline Derivative Ligand: 2-(4-Methoxyphenyl)-1H-imidazo[4,5-f][1,10]

Phenanthroline①

HUANG Yan-Jua,bNI Lianga②ZHU Yan-YubYAO Jiac

【摘 要】ABSTRACT The metal-organic compound [Cu(MOPIP)2(OH)2] 1 (MOPIP=2-(4-methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline)was

hydrothermally synthesized

and structurally

characterized by elemental analysis,Fourier-transformed infrared spectroscopy,thermogravimetric analysis,single-crystal X-ray diffraction and theoretical calculations in Gaussian 03.In the crystal structure,the copper (Cu)atoms are tetra-coordinated with four different nitrogen atoms from two different MOPIP ligands,and the Cu atom is one of the five vertexes of the tetrahedron.Presumably due to the steric bulk of the phenyl ligands,compound 1 adopts a slightly distorted tetrahedral configuration.Moreover,it exhibits a zero-dimensional structure with Cu-MOPIP as the building units.Natural Bond Orbital (NBO)analysis was performed by using the NBO method built in Gaussian 03 Program.The calculation results showed a covalent interaction between the coordinated atoms and Cu(II)ion. 【期刊名称】结构化学

【年(卷),期】2012(031)003 【总页数】8

【关键词】Keywords: crystal structure,hydrothermal crystal growth,compounds,natural bond orbital 【文献来源】

https://www.zhangqiaokeyan.com/academic-journal-cn_chinese-journal-structural-

chemistry_thesis/0201235792095.html

1 INTRODUCTION

Existing design strategies for the synthesis of extended organic networks follow two principal methods based on the different nature of interactions responsible for networking.In one approach more frequently used,coordinative covalent bonds engaged between transition-metal ions and various organic ‘linkers’,such as 1,10-phenanthroline and its derivatives,propagate the coordination geometry into infinite architectures of various dimensionnality[1–5].The other method,which is still far less common,exploits weaker intermolecular forces(particularly π-πinteractions and H-bonding)as a guide to the assembly of molecular coordination compounds into extended organized networks.In both cases,seeking for new and alternative approaches for easily building organized inorganic supramolecular arrays is one of the main aims. Oxygen,nitrogen

and

sulphur

compounds

are

extensively

studied[6],including the effect of active donors and electron

delocalization in transition metal compounds[7–11].1,10-Phenanthroline and its derivatives have shown interesting properties be-cause they have two nitrogen donors and often act as a chelating ligand due to their high affinity to metal ions[12-13].2-(4-Methoxyphenyl)-1H-imidazo[4,5-f][1,10] phenanthroline (MOPIP),which is a derivative of 1,10-phenanthroline and possesses an extended aromatic system,is a planar rigid bidentate chelating reagent that not only acts as a terminal ligand but also potentially provides supramolecular interactions such as aromatic stacking to construct intriguing structures.

Quantum chemistry can help to rationalize the design of ligands and to refine their structures in order to prepare new multi-functional coordination compounds.NBO analysis of [Cu(MOPIP)2(OH)2] 1 was performed by using the NBO method built in Gaussian 03 Program in this paper.

In the previous paper we have explained the synthesis of 1,10-phenanthroline and its derivatives compounds[14-17].However,the investigation for MOPIP ligands is not enough.Especially,MOPIP ligand and copper(II)constructed compounds have not been reported.Based on

the

above

reasons,the

metal-organic

compound

1,[Cu(MOPIP)2(OH)2],was designed and synthesized.

2 EXPERIMENTAL

2.1 Materials