Year: 2008
Type: article
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.
Source: Dalton Transactions
DOI: 10.1039/b812066h
Author: John Arnold
Language: English
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Awards: G193590374, G301008592
OpenAlex ID: W2145684573