The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations

Derek A. Wann; Sarah L. Hinchley; Konstantin B. Borisenko; Heather E. Robertson; Matthew D. Francis; John F. Nixon; David W. H. Rankin

doi:10.1039/B418171A

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The molecular structure of [Sn(P₂C₂Bu^t₂)] using gas-phase electron diffraction and DFT calculations†

Derek A. Wann,^a Sarah L. Hinchley,^a Konstantin B. Borisenko,^a Heather E. Robertson,^a Matthew D. Francis,^b John F. Nixon^b and David W. H. Rankin^a

Author affiliations

^a School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, UK
E-mail: d.w.h.rankin@ed.ac.uk

^b Department of Chemistry, School of Life Sciences, University of Sussex, Falmer, Brighton, UK

Abstract

The molecular structure of 2,4-di-tert-butyl-η⁴-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimental structures, suggestions have been made as to the most suitable methods for this class of compound.

$Graphical abstract: The molecular structure of [Sn(P2C2Bu2)] using gas-phase electron diffraction and DFT calculations$

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Supplementary files

Table S1: Nozzle-to-film distances (mm), weighting functions (nm⁻¹), scale factors, correlation parameters and electron wavelengths (pm) used in the electron diffraction study of [Sn(P₂C₂Bu^t₂)], 2b. Table S2: Selected interatomic distances (r_a/pm) and amplitudes of vibration (u_h1/pm) for the restrained GED structure of [Sn(P₂C₂Bu^t₂)], 2b. Table S3: Least-squares correlation matrix (ï¿½100) for [Sn(P₂C₂Bu^t₂)], 2b. Table S4: GED coordinates for [Sn(P₂C₂Bu^t₂)], 2b. Table S5: Calculated coordinates (B3PW91/6-31G*/LanL2DZ) for [Sn(P₂C₂Bu^t₂)], 2b. Table S6: Calculated coordinates (B3PW91/6-31G*/LanL2DZ) for [Sn(P₂C₂H₂)], 3. Table S7: Calculated coordinates (B3PW91/6-31G*) for [P₂C₂Bu^t₂], 4. Table S8: Calculated coordinates (B3PW91/6-31G*/LanL2DZ) for [Sn(C₄Bu^t₂H₂)], 5. Table S9: Calculated coordinates (B3PW91/6-31G*) for [Li₂(P₂C₂Bu^t₂)], 6. Fig. S1: Molecular-scattering intensity and final weighted difference curves for [Sn(P₂C₂Bu^t₂)], 2b, at nozzle-to-film distances of (a) 255 mm and (b) 86 mm. PDF (200K)

Article information

DOI: https://doi.org/10.1039/B418171A
Article type: Paper
Submitted: 01 Dec 2004
Accepted: 19 Apr 2005
First published: 03 May 2005

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Dalton Trans., 2005, 1972-1978

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The molecular structure of [Sn(P₂C₂Bu^t₂)] using gas-phase electron diffraction and DFT calculations

D. A. Wann, S. L. Hinchley, K. B. Borisenko, H. E. Robertson, M. D. Francis, J. F. Nixon and D. W. H. Rankin, Dalton Trans., 2005, 1972 DOI: 10.1039/B418171A

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