A new twist on an old molecule: a rotameric isomer of bis(pentafluorophenyl)mercury. Issue 17 (26th January 2022)

• Record Type: Journal Article
• Authors: Guo, Zhifang; Huo, Ryan; Tan, Yu Qing; Flosbach, Niko T.; Wang, Nicole; Leonhardt, Céline; Urbatsch, Aron; Deacon, Glen B.; Junk, Peter C.; Izgorodina, Ekaterina I.; Blair, Victoria L.
• Is Part Of: Journal of coordination chemistry. Volume 74:Issue 17/20(2021)
• Page Start: 2947
• Page End: 2958
• Publication Date: 2022-01-26
• Subjects: Mercury -- crystallization -- pentafluorophenyl -- rotation energies; Coordination compounds -- Periodicals; 541.2242
• DOI: 10.1080/00958972.2021.2002308
• Languages: English
• ISSNs: 0095-8972

Abstract

Abstract: Suspending crystals of bis(pentafluorophenyl)mercury [Hg(C6 F5 )2 ] (1a ) in a saturated n -hexane solution for a prolonged period results in transformation into the new polymorph [Hg(C6 F5 )2 ] (1 b ) monoclinic P 21 / n, a = 11.7060(3) Å, b = 7.8531(2) Å, c = 13.5429(4) Å, β = 107.247(3)°, V = 1189.00(6) Å 3 . The C-Hg-C angle in 1 b is 177.10(11)° and the pentafluorophenyl rings are rotated 74.6(1)° to each other in comparison to 1a, the form known for 50+ years, which has a rotation angle of 58.0(2)°. Polymorph 1 b could also be obtained by crystallization from chloroform, or a CHCl3 / n -hexane (1:1) mixture at −20 °C, or by seeding with a crystal of 1 b . Theoretical calculations suggest that the barrier to rotation is low. Graphical Abstract: UF0001