A new twist on an old molecule: a rotameric isomer of bis(pentafluorophenyl)mercury

Guo, Zhifang, Huo, Ryan, Tan, Yu Qing, Flosbach, Niko T., Wang, Nicole, Leonhardt, Céline, Urbatsch, Aron, Deacon, Glen, Junk, Peter C., Izgorodina, Ekaterina, and Blair, Victoria L. (2021) A new twist on an old molecule: a rotameric isomer of bis(pentafluorophenyl)mercury. Journal of Coordination Chemistry, 74 (17-20). pp. 2947-2958.

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Abstract

Suspending crystals of bis(pentafluorophenyl)mercury [Hg(C6F5)2] (1a) in a saturated n-hexane solution for a prolonged period results in transformation into the new polymorph [Hg(C6F5)2] (1 b) monoclinic P21/n, a = 11.7060(3) Å, b = 7.8531(2) Å, c = 13.5429(4) Å, β = 107.247(3)°, V = 1189.00(6) Å3. 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.

Item ID: 71541
Item Type: Article (Research - C1)
ISSN: 1029-0389
Keywords: Mercury; crystallization; pentafluorophenyl; rotation energies
Copyright Information: © 2021 Informa UK Limited, trading as Taylor & Francis Group
Funders: Australian Research Council (ARC)
Projects and Grants: ARC DP 190100798
Date Deposited: 07 Feb 2022 01:08
FoR Codes: 34 CHEMICAL SCIENCES > 3402 Inorganic chemistry > 340211 Transition metal chemistry @ 100%
SEO Codes: 28 EXPANDING KNOWLEDGE > 2801 Expanding knowledge > 280105 Expanding knowledge in the chemical sciences @ 100%
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