Issue 46, 2021

Gas electron diffraction then and now: from trisilyl phosphine to iso-propyl(tert-butyl)(trichlorosilyl)phosphine

Abstract

The gas-phase molecular structure of iso-propyl(tert-butyl)(trichlorosilyl)phosphine has been determined using a combination of gas electron diffraction and computational methods. The structure presents a conformational challenge that required use of the SARACEN method to combine theoretical observations into the least-squares refinement process, a great advance on the techniques used to solve the structure of the parent trisilyl phosphine. Five conformers were found on the potential-energy surface for iso-propyl(tert-butyl)(trichlorosilyl)phosphine using the UCONGA program, and following a series of individual structure refinements a combined model with the two most abundant confirmers was evaluated. Key structural parameters (ra) include rP–Si [225.5(6) pm], rSi–Clmean [204.0(1) pm] and rP–Cmean [204.0(1) pm], ∠P–C–H 101.5(5)°, ∠C–C–C (iPr) 110.5(5)°, ∠C–C–C (tBu) 109.2(5)° and ∠C–P–C 105.4(5)°.

Graphical abstract: Gas electron diffraction then and now: from trisilyl phosphine to iso-propyl(tert-butyl)(trichlorosilyl)phosphine

Supplementary files

Article information

Article type
Paper
Submitted
27 avq 2021
Accepted
12 okt 2021
First published
12 okt 2021
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2021,50, 17000-17007

Gas electron diffraction then and now: from trisilyl phosphine to iso-propyl(tert-butyl)(trichlorosilyl)phosphine

I. Wagner, D. W. H. Rankin and S. L. Masters, Dalton Trans., 2021, 50, 17000 DOI: 10.1039/D1DT02888J

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