Related Experiment Video
Updated: Feb 25, 2026
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Matching of Host-Guest Symmetry/Orientation and Molecular Dynamics in Two Double Perovskite-Like Azido Coordination
Ying Zeng1,2, Rui-Kang Huang2, Zi-Yi Du1
1Key Laboratory of Jiangxi University for Functional Materials Chemistry, College of Chemistry and Chemical Engineering, Gannan Normal University , Ganzhou 341000, China.
Abstract:
Two new double perovskite-like azido coordination polymers with trimethylammonium as the guest cation, namely, (Me3NH)2[CrNa(N3)6] and (Me3NH)2[CrK(N3)6], have been prepared. The molecular dynamics for both compounds are investigated and are clearly uncovered by the first-principles molecular dynamics simulation and the significant dielectric relaxation. Structural analyses of these compounds in combination with their analogue (Me3NH)[Mn(N3)3] reveal that the guest trimethylammonium has flexible structural adaptability, especially with a variety of disordered distributions, to match the different symmetries of varied metal-azido frameworks. Interestingly, the replacement of the divalent metal ion by mixed monovalent/trivalent metal ions can change the symmetry, shape, and charge distribution of the host cage unit; thus it may influence and regulate the arrangement of the guest inclusion and its molecular dynamics as well as the structural phase transition.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
09:25Fabricating van der Waals Heterostructures with Precise Rotational Alignment
Published on: July 5, 2019
Related Concept Videos
02:52Stereoisomerism
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
01:34Woodward–Hoffmann Selection Rules and Microscopic Reversibility
04:01VSEPR Theory and the Effect of Lone Pairs
01:16Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
02:42Valence Bond Theory
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...