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 Fe and CrO.

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(µ-L)⋅I} (1, HL = 3-(1H-1,3,4-triazol-1-yl)benzoic acid) by hydrothermal method with transition Cd metal centers.

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.