Crystal structure, thermal behavior, luminescence and theoretical calculation of a new Pb(II) coordination complex

• Published in: Journal of molecular structure 2020-12, Vol.1222, p.128950, Article 128950
• Main Authors: Wang, He, Han, Shuang, Dun, Linan, Zhang, Baosheng, Chen, Xue, Wang, Jiajun, Li, Chuanbi, Liu, Chunling
• Format: Article
• Language: English
• Subjects: Crystal structure; Luminescence; Pb(II) complex; Quantum chemistry calculations
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.128950

•One new Pb(II) complex has been synthesized with DIPT and HL.•The complex 1 has been characterized by IR and single crystal X-ray diffraction.•The PXRD, TGA, UV and luminescent property were also investigated.•The calculated absorption value is in closed the experimental result.•Intermolecular hydrogen bonding give rise to 2D supramolecular arrangeme. In this report, a new coordination complex Pb(CDIPT)2(L)2 (CDIPT= 10‑chloro‑2-(2,4-dichlorophenyl)-1H-imidazo[4,5-f]-[1,10]phenanthroline, HL= 2,4-dichlorophenyl acrylic acid) has been synthesized and fully characterized by elemental analysis, IR spectroscopy, UV spectrum, single-crystal X-ray diffraction analysis, luminescence spectra, TGA and powder X-ray diffraction. The structural analysis showed that the complex 1 is a zero dimensional structure with seven coordinated Pb(II) ion. And further, the adjacent complex units are extended into a 2D supramolecular network through the H-bonds [N(4)-H(4)•••O(4) and N(7)-H(7)•••O(1)]. The luminescence explorations demonstrated that complex 1 has good optical properties. In addition, the quantum chemistry calculations were performed with the Gaussian09 program. A new coordination complex Pb(CDIPT)2(L)2 (1) was synthesized with 2-(2,4-dichlorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (DIPT) and 2,4-dichlorophenyl acrylic acid(HL). Complex 1 was characterized by elemental analysis, IR spectroscopy, PXRD and single-crystal X-ray diffraction analysis. Each central Pb ion is a distorted heptacoordinate pentagonal bipyramid by four nitrogen atoms from two DIPT ligands and three carboxylate oxygen atoms from two different deprotonation of HL. Based on this, the properties of the complex 1 were further studied, fluorescence spectra showed that the complex has obvious red shift. TGA indicated that the complex has good thermal stability. In addition, the complex was calculated by quantization method. The stability and bonding characteristics of the complex were described, which were in good agreement with the experimental results. [Display omitted]