puckering angle in charged b-heterocyclic divalents: a computational dft study

The introduction of electron-withdrawing groups such as boryl substituents flanking the divalent center (ë) produces boron- heterocyclic divalents (bhes); a good model of pull–pull carbene story profiting from the ability of boron to stabilize a lone pair in an adjacent position. every bent singlet structure for all studied species is more stable. the stability of the singletswith a puckered geometry (d1≅66°) isachieved via cross-ring hyperconjugativeinteractions. here, we decide to add positive and negative charges to each singlet bhe species and see what happens for their puckering.