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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
Subject(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.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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