Related Experiment Video
Updated: Nov 8, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
A theoretical study on novel neutral noble gas compound F4XeOsF4
Kunqi Gao1, Rui Zhao, Li Sheng
1MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150001, P. R. China. shengli@hit.edu.cn.
Abstract:
A noble gas compound containing a triple bond between xenon and transition metal Os (i.e. F4XeOsF4, isomer A) was predicted using quantum-chemical calculations. At the MP2 level of theory, the predicted Xe-Os bond length (2.407 Å) is between the standard double (2.51 Å) and triple (2.31 Å) bond lengths. Natural bond orbital analysis indicates that the Xe-Os triple bond consists of one σ-bond and two π-bonds, a conclusion also supported by atoms in molecules (AIM) quantum theory, the electron density distribution (EDD) and electron localization function (ELF) analysis. The two-body (XeF4 and OsF4) dissociation energy barrier of F4XeOsF4 is 15.6 kcal mol-1. The other three isomers of F4XeOsF4 were also investigated; isomer B contains a Xe-Os single bond and isomers C and D contain Xe-Os double bonds. The configurations of isomers A, B, C and D can be transformed into each other.
Related Concept Videos
02:54Noble Gases
The elements in group 18 are noble gases (helium, neon, argon, krypton, xenon, and radon). They earned the name “noble” because they were assumed to be nonreactive since they have filled valence shells. In 1962, Dr. Neil Bartlett at the University of British Columbia proved this assumption to be false.
04:01VSEPR Theory and the Effect of Lone Pairs
02:55Exceptions to the Octet Rule
02:52VSEPR Theory and the Basic Shapes
02:54Lewis Structures of Molecular Compounds and Polyatomic Ions
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,...