Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions

A theoretical investigation of mono-methyl derivatives closo-borate anions the general form [BnHnCH3]2– (n = 6, 10, 12) and monocarboranes [HCBnHnCH3]− 5, 9, 11) was carried out. An analysis main bonding descriptors exo-polyhedral B–C bonds performed using QTAIM (quantum theory “Atoms in Molecules”), ELF (electron localisation function), NBOs (natural bond orbitals) analyses several other approaches for estimation orders (viz. Laplacian order (LBO), fuzzy (FBO) Mayer Wiberg formalisms). Based on data obtained electron density descriptors, it can be concluded that orbital interaction increases with increasing boron cluster size. The present provides a better understanding phenomena systems. used to estimate strength, which useful studies devoted synthesis properties