CB<sub>6</sub>Al<sup>0/+</sup>: Planar hexacoordinate boron (phB) in the global minimum structure
Prasenjit Das, Shanti G. Patra, Pratim Kumar Chattaraj
Abstract
(1b) was confirmed from the atom-centered density matrix propagation (ADMP) simulation over 20 ps of time at temperatures of 300 K and 400 K. The natural charge computations showed that the charges on the phB are almost zero in both systems. The 1a structure has σ/π-dual aromaticity as predicted from the nucleus independent chemical shift (NICS) values and the gauge-including magnetically induced ring current (GIMIC).
Topics & Concepts
HexacoordinateBoronDelocalized electronPlanarDensity functional theoryCrystallographyMaterials scienceChemistryComputational chemistryOrganic chemistryComputer scienceSiliconComputer graphics (images)Boron and Carbon Nanomaterials ResearchInorganic Chemistry and MaterialsGraphene research and applications