Theoretical study of closo-borate derivatives of general type [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) – borylated analogue of organic carbonyl compounds

Abstract This study is focused on the structure, bonding, and reactivity analysis of the derivatives of closo-borate anions [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3). The phenomena of B–C bonding interactions in the [BnHn-1COR]2– (n = 6, 10, 12; R = H, CH3, NH2, OH, OCH3) have been theoretically studied by using the Quantum Theory of Atoms in Molecules analysis. Several local and integral topological properties of the electron density involved in these interactions have been computed. Also, different chemical reactivity descriptors have been calculated via conceptual density functional theory.