Abstract:The geometrical structures, bonding characteristics, Raman spectra, and molecular orbitals of hexagonal and tetrahedral Cr-doped CdX molecules have been investigated using density functional theory calculations at the B3LYP/LANL2DZ level. The structures of Cr-doped CdX molecules had obvious distortions compared with pure CdX clusters, especially CdCr2Se3 and CdCr2S3 clusters. The Mulliken charges of Cr atoms were negative and were lower than those of Cd atoms in the corresponding structures. Raman spectra show… Show more
This work reports on the synthesis and characterization of an enantiomeric pair of a 3D coordination polymers (CPs) based on heavy alkaline-earth metal ions and cyclic aliphatic chiral linkers, i.e....
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