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Combined NMR and DFT Study on the Complexation Behavior of Lappert´s Sn(II)diamide

Authors: Willem Rudolph | Biesemans Monique | Broeckaert Lies | Geerlings Paul | De Proft Frank | Turek Jan | Olejník Roman | Růžička Aleš

Year: 2013

Type of publication: ostatní - přednáška nebo poster

Page from-to: nestránkováno

Titles:

Language	Name	Abstract	Keywords
eng	Combined NMR and DFT Study on the Complexation Behavior of Lappert´s Sn(II)diamide	The complexation chemistry of Lappert's stannylene, Sn{N[Si(CH3)3]2}2, with various compounds is investigated using 119SnNMR. Experimental NMR data, combined with density functional theory (DFT) calculated chemical shifts reveal donor-acceptor interactions with the aromatic pi-donors, benzene and toluene, are weak and are much stronger with sigma-donors, THF and pyridine. Mixing Lappert?s stannylene with either Fe(CO)5 or Fe2(CO)9 in molar ratio 1:1 provides both axial and equatorial L2SnFe(CO)4 complexes. With Fe2(CO)9 in molar excess, the L2Sn[Fe(CO)4]2 complex is generated. Combining DFT calculated energies with 119sn chemical shifts enables identifying the different transients generated in solution as a function of the Sn/Fe ratio. Upon UV irradiation of 1:1 mixture of the stannylene and W(CO)6, L2SnW(CO)5 and the cis and trans (L2Sn)2W(CO)4 isomers are generated. The compounds in solution are identified from 119Sn and 13C NMR resonance patterns as well as from the comparison of calculated and experimental 1J(119Sn-183W) and 1J(13C-183W) coupling constants.	NMR; DFT; Lappert´s Sn(II)diamide