Citation:
TANG Long, FU Feng, WANG Ji-Jiang, LIU Qi-Rui, CAO Jia. Structures and Properties of Two PbII Compounds and Theoretical Study of 2,4-Oxybis(benzoic acid)[J]. Chinese Journal of Structural Chemistry,
2016, 34(10): 1479-1486.
doi:
10.14102/j.cnki.0254-5861.2011-0721
Structures and Properties of Two PbII Compounds and Theoretical Study of 2,4-Oxybis(benzoic acid)
摘要:
Two PbII coordination polymers [Pb(oba)(2,2'-bipy)]·1.5H2O (1) and [Pb(oba)(phen)] (2) (H2oba2,4-oxybis(benzoic acid), 2,2'-bipy=2,2'-bipyridine, phen=1,10-phenanthroline) were synthesized by hydrothermal reactions and characterized by single-crystal X-ray diffraction, thermogravimetric analyses, IR spectroscopy and elemental analysis. Structures of compounds 1 and 2 are similar. Compounds 1 and 2 show 1D wavy chains, which are further connected through aromatic π-π stacking interactions to expand into 2D wavelike networks. The crystal structure of 2,4-oxybis(benzoic acid) ligand (3) was obtained, and its full geometry optimization was carried out by using DFT methods at the B3LYP/6-31G(d) level. The calculated data show that the bond distances and bond angles were very close to the experimental data. The values of the frontier orbital energies indicate that this configuration is stable. Moreover, the solid-state fluorescence properties of 1~3 have also been investigated.
English
Structures and Properties of Two PbII Compounds and Theoretical Study of 2,4-Oxybis(benzoic acid)
Abstract:
Two PbII coordination polymers [Pb(oba)(2,2'-bipy)]·1.5H2O (1) and [Pb(oba)(phen)] (2) (H2oba2,4-oxybis(benzoic acid), 2,2'-bipy=2,2'-bipyridine, phen=1,10-phenanthroline) were synthesized by hydrothermal reactions and characterized by single-crystal X-ray diffraction, thermogravimetric analyses, IR spectroscopy and elemental analysis. Structures of compounds 1 and 2 are similar. Compounds 1 and 2 show 1D wavy chains, which are further connected through aromatic π-π stacking interactions to expand into 2D wavelike networks. The crystal structure of 2,4-oxybis(benzoic acid) ligand (3) was obtained, and its full geometry optimization was carried out by using DFT methods at the B3LYP/6-31G(d) level. The calculated data show that the bond distances and bond angles were very close to the experimental data. The values of the frontier orbital energies indicate that this configuration is stable. Moreover, the solid-state fluorescence properties of 1~3 have also been investigated.
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Key words:
- PbII compound
- / 2,4-oxybis(benzoic acid)
- / fluorescent properties
- / theoretical study
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