title: Diarylferrocene tweezers for cation binding.
abstract: The host-guest chemistry of ferrocene derivatives was explored by a combined experimental and theoretical study. Several 1-arylferrocenes and 1,1'-diarylferrocenes were synthesized by the Suzuki-Miyaura cross-coupling reaction. The ability of these compounds to bind small cations in the gas phase was investigated experimentally by electrospray ionization mass spectrometry (ESI-MS). The results evidenced a noticeable ability of all 1,1'-diarylferrocenes studied to bind cations, while the same was not observed for the corresponding 1-arylferrocenes nor ferrocene. The 1,1'-diarylferrocenecation relative interaction energies were evaluated by ESI-MS and quantum chemical calculations and showed that cation binding in these systems follows electrostatic trends. It was found that, due to their unique molecular shape and smooth torsional potentials, 1,1'-diarylferrocenes can act as molecular tweezers of small-sized cations in the gas phase.
authors: CIQ, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Porto, Portugal. carlos.chemistry@gmail.com lbsantos@fc.up.pt.
authors: Carlos F R A C
authors: CF
authors: Lima
authors: Ana M
authors: AM
authors: Fernandes
authors: André
authors: A
authors: Melo
authors: Luís M
authors: LM
authors: Gonçalves
authors: Artur M S
authors: AM
authors: Silva
authors: Luís M N B F
authors: LM
authors: Santos