A Caltech Library Service

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

Kurlancheek, Westin and Jung, Yousung and Head-Gordon, Martin (2008) Effects of ligands and spin-polarization on the preferred conformation of distannynes. Dalton Transactions, 2008 (33). pp. 4428-4435. ISSN 1477-9226. doi:10.1039/b803417f.

PDF - Published Version
See Usage Policy.

Cover Image - Cover Image
See Usage Policy.

PDF - Supplemental Material
See Usage Policy.


Use this Persistent URL to link to this item:


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.

Item Type:Article
Related URLs:
URLURL TypeDescription
Jung, Yousung0000-0003-2615-8394
Head-Gordon, Martin0000-0002-4309-6669
Additional Information:© Royal Society of Chemistry 2008. Received 27th February 2008, Accepted 2nd April 2008. First published on the web 16th July 2008. This work was supported by the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division of the U. S. Department of Energy under Contract DE-AC0376SF00098, with additional support through the Scientific Discovery through Advanced Computing (SciDAC) program of the Department of Energy. We acknowledge a grant of supercomputing time from NERSC. Based on the presentation given at Dalton Discussion No. 11, 23–25 June 2008, University of California, Berkeley, USA. Electronic supplementary information (ESI) available: Additional calculations and optimized coordinates. This paper is published as part of a Dalton Transactions theme issue: Dalton Discussion 11: The Renaissance of Main Group Chemistry. Guest Editor: John Arnold University of California, Berkeley, CA, USA, 23-25 June 2008. Published in issue 33, 2008, of Dalton Transactions.
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC03-76SF00098
National Energy Research Scientific Computing CenterUNSPECIFIED
Issue or Number:33
Record Number:CaltechAUTHORS:KURdt08
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:11526
Deposited By: Archive Administrator
Deposited On:30 Aug 2008 23:59
Last Modified:08 Nov 2021 22:00

Repository Staff Only: item control page