Structural and Energetic Properties of OC–BX3 complexes: Unrealized Potential for Bond-Stretch Isomerism

We have explored the structural and energetic properties of OC–BX3 (X = F, Cl, or Br) complexes using computations and low-temperature infrared spectroscopy. Quantum-chemical calculations have provided equilibrium structures, binding...

Intriguing structural, bonding and reactivity features in some beryllium containing complexes

We highlighted our contributions to Be chemistry which include bond-stretch isomerism in Be32− species, Be complexes bound with noble gas, CO, and N2, Be based nanorotors, and intriguing bonding situations in some Be complexes.

Negative Poisson's ratio in 2D life-boat structured crystals

The auxetic behavior is strongly correlated to the bond stretch or rotation and a method to discover it is provided.

Bond stretch isomerism in Be32− driven by the Renner–Teller effect

Illustration of bond stretch isomerization of triangular D3h Be32− moieties via the linear D∞h intermediate through the Renner–Teller effect. The reactant, intermediate and products are connected schematically by the C2v transition states; moreover, a connection between the transition states and excited state linear intermediate is depicted.

Significance of the electron-density of molecular fragments on the properties of manganese(iii) β-diketonato complexes: an XPS and DFT study

The group electronegativity of the R-groups of the ligand influences the XPS binding energies and the amount of charge transferred in the Mn 2p3/2 photoelectron lines. DFT studies illustrated different Jahn–Teller elongation bond stretch isomers.