Intra-ring haptotropic rearrangements of mn (CO)‎ 3 in fluorenyl ligands

Abstract EN

Geometric parameters, and intra-ring haptotropic rearrangements p–p (intra-ring-HRs) N5 N3 f the manganesetricarbonyl complexes (N5-9-R-C13H8)Mn(CO)3, R=But and Ph in 18e zero-valence are carried out using density functional theory DFT at PBE / TZP level.

The calculated activation barriers to N5 N3 ntra-ring HR in (N5-9-R-C13H8)Mn(CO)3, R=But and Ph are (28.5 and 69.5 kcal.mol respectively).

The compute of HOMA and FLU indexes indicates the reduction of aromaticity when going from free to coordinated complex.

The energy decomposition analysis reveals the dominant ionic character in manganese–Cp bond in the presence of covalent contribution.