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Synthesis, Structures, Fluorescence Properties, and Natural Bond Orbital (NBO) Analysis of Two Metal [Eu III , Co II ] Coordination Polymers Containing 1, 3‐Benzenedicarboxylate and 2‐(4‐methoxyphenyl)‐1H‐imidazo[4, 5‐f][1, 10]phenanthroline Ligands
Author(s) -
Wang Lei,
Jun Zhao,
Ni Liang,
Yao Jia
Publication year - 2012
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201100345
Subject(s) - natural bond orbital , crystallography , chemistry , crystal structure , coordination polymer , supramolecular chemistry , covalent bond , stacking , isostructural , octahedron , monoclinic crystal system , metal ions in aqueous solution , metal , stereochemistry , molecule , organic chemistry
Two new metal‐organic coordination polymers[Eu( m ‐BDC) 1.5 (MOPIP) · 1/2H 2 O] n ( 1 ) and [Co( m ‐BDC)(MOPIP) 2 · 2H 2 O] n ( 2 ) [ m ‐H 2 BDC = benzene‐1, 3‐dicarboxylic acid, MOPIP = 2‐(4‐methoxyphenyl)‐1H‐imidazo[4, 5‐f]1,10phenanthroline] were hydrothermally synthesized and structurally characterized by elemental analysis, IR spectroscopy, and single‐crystal X‐ray diffraction. The coordination polymers crystallize in monoclinic space group P 2 1 / m for 1 ( 2 : P 2 1 / n ), with a = 9.779(2), b = 18.242(4), c = 17.146(3) Å, β = 106.41(3)° for 1 , and with a = 8.2153(16), b = 27.974(6), c = 17.974(4) Å, β = 100.40(3)° for 2 . The crystal structure of complex 1 is a zipper‐like chain of octacoordinate Eu 3+ ions, in which Eu 3+ ions are bridged in two coordination modes by m ‐BDC 2+ ligands and decorated by MOPIP ligands. The molecular structure of complex 2 consists of a hexacoordinte Co 2+ atom, which generates a slightly distorted octahedral arrangement, and assembles into three‐dimensional supramolecular nets by π ··· π stacking interactions. Additionally, these two compounds show strong fluorescence in the solid state at room temperature. Natural bond orbital (NBO) analysis is performed by using the NBO method built in Gaussian 03 Program. The calculation results show a weak covalent interaction between the coordinated atoms and metal ions.