1. A new twist on an old molecule: a rotameric isomer of bis(pentafluorophenyl)mercury
- Author
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Yu Qing Tan, Ekaterina I. Izgorodina, Nicole Wang, Aron Urbatsch, Victoria L. Blair, Peter C. Junk, Glen B. Deacon, Zhifang Guo, Céline Leonhardt, Niko T. Flosbach, and Ryan Huo
- Subjects
chemistry ,Materials Chemistry ,chemistry.chemical_element ,Molecule ,Physical and Theoretical Chemistry ,Twist ,Medicinal chemistry ,Mercury (element) - 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) ��, b = 7.8531(2) ��, c = 13.5429(4) ��, �� = 107.247(3)��, V = 1189.00(6) ��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.
- Published
- 2021
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