Structure of the model grignard-type reagent clznch3 (~x1a1) by millimeter-wave spectroscopy

Burton, Mark

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https://hdl.handle.net/2142/107529 Copy

Description

Title

Structure of the model grignard-type reagent clznch3 (~x1a1) by millimeter-wave spectroscopy

Author(s)

Burton, Mark

Contributor(s)

• Ziurys, Lucy M.
• Tabassum, Nazifa

Issue Date

2020-06-24

Keyword(s)

Structure determination

Abstract

Pure rotational spectra of the $^{37}$ClZnCH$_{3}$, ClZnCD$_{3}$, and ClZn$^{13}$CH$_{3}$ isotopologues of monomeric ClZnCH$_{3}$ (\~{X}$^{1}$A$_{1}$) have been recorded using millimeter-wave direct absorption techniques in the frequency range 263 – 303 GHz. These species were synthesized in the gas phase in a DC discharge by the reaction of zinc vapor, produced in a Broida-type oven, with $^{37}$ClCH$_{3}$ (in natural chlorine abundance), ClCD$_{3}$, or Cl$^{13}$CH$_{3}$. The data for each isotopologue were analyzed with a symmetric top Hamiltonian and rotational and centrifugal constants determined. In combination with previous measurements of Cl$^{64}$ZnCH$_{3}$, Cl$^{66}$ZnCH$_{3}$, and Cl$^{68}$ZnCH$_{3}$, an r$_{m}$$^{(2)}$ structure was determined for this organozinc compound. The bond lengths were calculated to be r$_{Cl-Zn}$ = 2.0831(1) \AA, r$_{Zn-C}$ = 1.9085(1) \AA, and r$_{C-H}$ = 1.1806(5) \AA. The H-C-H bond angle was found to be $110.5^{\circ}$ – slightly larger than that in methane. These data serve to benchmark future structure calculations of organozinc compounds, which are widely used in organic synthesis.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

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http://hdl.handle.net/2142/107529

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Copyright 2020 is held by the Author(s)

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