Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration
Sarvesh Kumar Pandey
Abstract
: 1000 kJ/mol) of 1,8-bis(dimethylamino)naphthalene (DMAN). Furthermore, theoretical signatures have been predicted via the electronic structure calculation approach in probing the dissociation energy, ionization potential, electron affinity, HOMO-LUMO gap, and chemical hardness as well as the NCI plot and QTAIM tools are used for the bonding feature analysis and such parameters are well linked with the basicity analyzing parameters. In this study, the ab initio-based computational experiments provide some new insights into the basicity features and understanding of the structural and electronic features of a small series of designed K- and Na-related SAHs. Design and synthesis of such theoretically examined SAHs may pave alternative routes for the experimentally rewarding applications.