Estimating the stability and reactivity of novel bicyclic germylenes at density functional theory

Abstract

The effects of nitrogen substituent on stability (ΔΕ s-t ) of novel germylenes with one, two, and three germylene centers are compared and contrasted at B3LYP/6-311++G** level of theory. These singlet and triplet germylenes (1 s -18 s and 1 t -18 t , respectively) appear as minimum on its energy surface, and the order of their stability estimated by singlet (s)-triplet (t) energy difference10 > 12 > 14 > 5 > 4 > 18 > 13. Hence, every singlet germylene shows more stability than its corresponding triplet. Germylene 13 with the lowest stability (ΔE s-t = 4.31 kcal/mol) has the highest nucleophilicity (4.47 eV). Applying suitable isodesmic reactions, we show that the σ-acceptor nitrogen substituents stabilize not only the singlet but also the triplet states with their positive ΔE. The aim of the present work is to recognize the influence of nitrogen and germylene centers on the stability and band gap (ΔΕ HOMO-LUMO ), electrophilicity (ω), nucleophilicity (N), and etc. They can be used as accumulated multidentate ligands.