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

Zhifang Guo; Ryan Huo; Yu Qing Tan; Niko T. Flosbach; Nicole Wang; Céline Leonhardt; Aron Urbatsch; Glen B. Deacon; Peter C. Junk; Ekaterina I. Izgorodina; Victoria L. Blair

doi:10.1080/00958972.2021.2002308

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

Zhifang Guo, Ryan Huo, Yu Qing Tan, Niko T. Flosbach, Nicole Wang, Céline Leonhardt, Aron Urbatsch, Glen B. Deacon, Peter C. Junk, Ekaterina I. Izgorodina, Victoria L. Blair

School of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

1 Citation (Scopus)

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.

Original language	English
Pages (from-to)	2947-2958
Number of pages	12
Journal	Journal of Coordination Chemistry
Volume	74
Issue number	17-20
DOIs	https://doi.org/10.1080/00958972.2021.2002308
Publication status	Published - 16 Nov 2021

Keywords

crystallization
Mercury
pentafluorophenyl
rotation energies

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10.1080/00958972.2021.2002308

Cite this

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

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) {\AA}, b = 7.8531(2) {\AA}, c = 13.5429(4) {\AA}, β = 107.247(3)°, V = 1189.00(6) {\AA}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.",

keywords = "crystallization, Mercury, pentafluorophenyl, rotation energies",

author = "Zhifang Guo and Ryan Huo and Tan, \{Yu Qing\} and Flosbach, \{Niko T.\} and Nicole Wang and C{\'e}line Leonhardt and Aron Urbatsch and Deacon, \{Glen B.\} and Junk, \{Peter C.\} and Izgorodina, \{Ekaterina I.\} and Blair, \{Victoria L.\}",

note = "Publisher Copyright: {\textcopyright} 2021 Informa UK Limited, trading as Taylor \& Francis Group.",

year = "2021",

month = nov,

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doi = "10.1080/00958972.2021.2002308",

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T2 - a rotameric isomer of bis(pentafluorophenyl)mercury

AU - Guo, Zhifang

AU - Huo, Ryan

AU - Tan, Yu Qing

AU - Flosbach, Niko T.

AU - Wang, Nicole

AU - Leonhardt, Céline

AU - Urbatsch, Aron

AU - Deacon, Glen B.

AU - Junk, Peter C.

AU - Izgorodina, Ekaterina I.

AU - Blair, Victoria L.

PY - 2021/11/16

Y1 - 2021/11/16

N2 - 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.

AB - 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.

KW - crystallization

KW - Mercury

KW - pentafluorophenyl

KW - rotation energies

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DO - 10.1080/00958972.2021.2002308

M3 - Article

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VL - 74

SP - 2947

EP - 2958

JO - Journal of Coordination Chemistry

JF - Journal of Coordination Chemistry

IS - 17-20

ER -

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

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CTREC: Challenging targets in rare earth metal-organic chemistry

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

Abstract

Keywords

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CTREC: Challenging targets in rare earth metal-organic chemistry

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