Hydrothermal synthesis of two-dimensional cadmium(II) micro-porous coordination material based on Bi-functional building block and its application in highly sensitive detection of Fe3+ and Cr2O72.

Metal-organic framework (MOFs), also known as porous coordination polymers (PCPs), is a new kind of crystalline porous materials, which has received extensive attention in the past few decades. As a new type of sensing material, MOFs stand out from many other traditional fluorescence sensors because of its crystal characteristics, structural diversity, stable porosity and adjustable functional characteristics. In this work, the bi-functional building block containing aromatic carboxylic acid and triazole moieties, namely 3-(1H-1,3,4-triazol-1-yl) benzoic acid, was selected as the linker to synthesize {[Cd(µ5-L)⋅I}n (1, HL = 3-(1H-1,3,4-triazol-1-yl)benzoic acid) by hydrothermal method with transition CdII metal centers. Firstly, the preliminary characterization of 1 was carried out by means of PXRD, FT-IR, and then the UV and fluorescence tests were conducted to study the fluorescence properties of 1. The crystal structure analysis indicates that CdII is the center and the ligand is bridged to form a two-dimensional porous structure. In addition, 1 has good selectivity for Fe3+ and Cr2O72-, meanwhile, it has high detection sensitivity (Ksv quenching efficiency for Fe3+: 1.2 × 104 M-1 and Cr2O72- 1.85 × 104 M-1) and low detection limit (Fe3+: 19.21 µM and Cr2O72-: 12.46 µM). The results of photoluminescence test show that 1 can detect cations and anions with high sensitivity, resist the interference of other ions, and have good reusability. As far as we know, 1 is the first example of ultra-stable two-dimensional (2D) Cadmium (II) microporous coordination material as a fluorescence sensor for Fe3+ and Cr2O72-.

An ab initio potential energy surface and vibrational energy levels of ZnH2.

A three-dimensional potential energy surface of the electronic ground state of ZnH(2) (X1 Sigma(g)+) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low-lying vibrational energy levels of ZnH(2), ZnD(2), and HZnD are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values.