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Issue 33, 2008
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Effects of ligands and spin-polarization on the preferred conformation of distannynes

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Abstract

Recent experimental and theoretical evidence has shown that distannynes, RSnSnR, can adopt either a singly bonded or a multiply bonded structure. Within calculations on small models, such as MeSnSnMe, apparently dramatic differences in conformational preference have been reported. We show that these differences arise due to the treatment of spin-polarization in density functional theory (DFT), and review stability analysis; a diagnostic for the need to include spin-polarization. The low-energy singly bonded structure can only be reached when spin-polarization is allowed. Additional DFT calculations on PhSnSnPh show that the singly bonded structure is the global minimum, leading to a flat torsional potential. The role of electronic effects is further probed by changing the donor–acceptor properties of R. Implications for the structural preference of experimentally synthesized species are discussed.

Graphical abstract: Effects of ligands and spin-polarization on the preferred conformation of distannynes

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Supplementary files

Article information


Submitted
27 Feb 2008
Accepted
02 Apr 2008
First published
16 Jul 2008

Dalton Trans., 2008, 4428-4435
Article type
Paper

Effects of ligands and spin-polarization on the preferred conformation of distannynes

W. Kurlancheek, Y. Jung and M. Head-Gordon, Dalton Trans., 2008, 4428
DOI: 10.1039/B803417F

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