Structure, spectroscopy, and theory calculations of mononuclear mixed-ligand copper(II) complex with malonate and 2-propylimidazole, [Cu(mal)(PIM)2(H2O)]

被引：13
|
作者：
Peng, Xian [1 ]
Cui, Guang-Hua [1 ]
Li, De-Jie [2 ]
Wu, Shang-Zhuo [1 ]
Yu, Ya-Mei [1 ]
机构：
[1] Hebei Polytech Univ, Coll Chem Engn & Biol Technol, Tangshan 063009, Hebei Province, Peoples R China
[2] Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Shandong Prov, Peoples R China
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 971卷 / 1-3期
关键词：
Copper complex; Crystal structure; Density functional calculations; Malonic acid; 2-Propylimidazole; METAL-ORGANIC FRAMEWORKS; CYTOCHROME-C PEROXIDASE; AXIAL HISTIDINE LIGAND; X-RAY; COORDINATION POLYMERS; FLUORESCENT SENSOR; CRYSTAL-STRUCTURE; DFT CALCULATIONS; IMIDAZOLE; DERIVATIVES;
D O I：
10.1016/j.molstruc.2010.03.019
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A mononuclear copper(II) complex, [Cu(mal)(PIM)(2)(H2O)] (1) [mal = malonate dianion, PIM = 2-propylimidazole] has been synthesized and characterized by elemental analysis, IR, UV-Vis, TG-DTA, and single crystal X-ray diffraction. The center Cu(II) atom in the complex has a distorted square-pyramidal geometry, being coordinated by two nitrogen atoms and three oxygen atoms. Density Functional Theory (DFF) with the B3LYP method and time-dependent OFT calculations were performed to provide insight into the structural, electronic, and electronic spectroscopic properties of the complex 1, and the UV-Vis spectrum of the title compound has been discussed on this basis. All the absorption bands in UV-Vis spectrum are mostly pi/(P, sigma) -> d(x2-y2) ligand-to-metal charge transfer (LMCT) transition, together with partial d -> d ligand field (LF) transition. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：47 / 52
页数：6
相关论文
共 50 条
  • [31] Structure and characterization of a 1d double chain copper(II) complex {[Cu(BIX)2(H2O)2](PhCOO)2}n
    G. -H. Cui
    J. -C. Geng
    T. -F. Liu
    X. Peng
    C. -H. He
    C. -H. Jiao
    Journal of Structural Chemistry, 2012, 53 : 509 - 513
  • [32] Hydrothermal synthesis and structure of a copper(II) complex, [Cu(4,4′-bpy)(H2O)3]SO4-2H2O
    Lin, BZ
    Liu, PD
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2003, 22 (06) : 673 - 676
  • [33] Mixed-ligand copper(II) complexes with N-isopropyl-iminodiacetato(2-) and C-phenyl-imidazole ligands.: Crystal structures of H2iPIDA, [Cu(iPIDA)(H2φim)(H2O]•3H2O and [Cu(iPIDA)(H5φim)]n
    Rojas-González, PX
    Brandi-Blanco, MP
    Castiñeiras, A
    Choquesillo-Lazarte, D
    González-Pérez, JM
    Niclós-Gutiérrez, J
    ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2005, 631 (11): : 2156 - 2160
  • [34] A dual approach to study the synthesis, crystal structure, thermal, optical and nonlinear optical properties of copper (II) malonate complex {(C7H8O2N)2[Cu(C3H2O4)2(H2O)2]}
    Hussain, Sajjad
    Muhammad, Shabbir
    Chen, Xuenian
    Saghir, Raja Abdur Rehman
    Tahir, Muhammad Nawaz
    Al-Sehemi, Abdullah G.
    Siddeeg, Saifeldin M.
    Khalid, Muhammad
    INORGANIC CHEMISTRY COMMUNICATIONS, 2019, 107
  • [35] Synthesis, structure and redox properties of an unexpected trinuclear copper(II) complex with aspartame:: [Cu(apm)2Cu(μ-N,O:O′-apm)2(H2O)Cu(apm)2(H2O)]•5H2O
    Cavicchioli, M
    Massabni, AC
    Ferreira, AMD
    Castellano, EE
    Crespi, MS
    INORGANICA CHIMICA ACTA, 2005, 358 (15) : 4431 - 4436
  • [36] Hydrothermal Synthesis, Crystal Structure and Magnetic Property of a Novel Pentanuclear Copper(II) Complex:[Cu5(SIP)2(HSIP)2(H2O)18](H2O)5
    刘庆燕
    王玉玲
    徐立
    Chinese Journal of Structural Chemistry, 2009, 28 (06) : 708 - 712
  • [37] Synthesis and crystal structure of copper (II) compound with 3,3′-azobispyridine ligand [Cu(NO3)2(H2O)2(3,3′-azpy)2]
    Li, BL
    Lang, JP
    Wang, SW
    Xu, Z
    Chen, JT
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2003, 22 (01) : 17 - 20
  • [38] Synthesis, crystal structure and electrochemical properties of copper(II) complex [Cu(PTA)(phen)2]•(PTA)(H2O)4
    Li, W
    Li, CH
    Yang, YQ
    Kuang, DZ
    Chen, ZM
    Xu, WJ
    Chen, MS
    CHINESE JOURNAL OF INORGANIC CHEMISTRY, 2006, 22 (01) : 101 - 105
  • [39] Hydrothermal Synthesis, Crystal Structure and Magnetic Property of a Novel Pentanuclear Copper(II) Complex: [Cu5(SIP)2(HSIP)2(H2O)18](H2O)5
    Liu Qing-Yan
    Wang Yu-Ling
    Xu Li
    CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 28 (06) : 708 - 712
  • [40] Synthesis, Structure and Characterization of Two-dimensional Network Copper Complex [Cu3（nta）2（azpy）2（H2O）2]·6H2O
    李宝龙
    徐艳
    刘琦
    王化勤
    徐正
    Chinese Journal of Chemistry, 2002, (02) : 187 - 190
12345