Structure and Bonding of Alkali-Metal Pentalenides

摘要: The lowest energy isomers of alkali-metal pentalenides, E2C8H6 (E = Li, Na, K, Rb, Cs), are inverted sandwiches. Along Li to Cs, the location E atoms shifts toward points over center pentalene moiety even in presence solvent molecules such as dimethoxyethane. Adaptive natural density partitioning analysis reveals equivalent 10 π-bonding frameworks C8H62– and systems. stability these complexes practically originates from electrostatic interaction (84–92%) between [E···E]2+. While sharp drop Na complex, comparison that analogue, is due lower contribution both (by 31.6 kcal mol–1) orbitalic 48.1 terms, for rest obtained trend reduced ionic contacts. Although orbital less important complexes, it plays an role deciding their geometries. obtain...