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Experimental and ab initio structural study of the ketotin compounds, X 3 SnCR 2 CH 2 COMe: crystal structures of X 3 SnCMe 2 CH 2 COMe (X = Cl and I)
Author(s) -
Milne Bruce F.,
Pereira Robson P.,
Rocco Ana Maria,
Skakle Janet M. S.,
Travis Anthony J.,
Wardell James L.,
Wardell Solange M. S. V.
Publication year - 2005
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.852
Subject(s) - chemistry , crystallography , halide , bond length , intramolecular force , trigonal bipyramidal molecular geometry , ab initio , ligand (biochemistry) , ab initio quantum chemistry methods , crystal structure , molecular geometry , chelation , computational chemistry , stereochemistry , molecule , inorganic chemistry , organic chemistry , biochemistry , receptor
The MeCOCH 2 CMe 2 ligand in X 3 SnCMe 2 CH 2 COMe ( 2 ; X = halide) acts as a C , O ‐chelating group both in the solid state and in non‐coordinating solutions. The intramolecular SnO bond lengths in trigonal bipyramidal 2 (X = Cl and I), as determined by X‐ray crystallography, indicate that the stronger interaction occurs in 2 X = Cl. Comparisons with the SnO bond lengths in the estertin trihalides, X 3 SnCH 2 CH 2 CO 2 R ( 1 ; R = Me), suggest that the latter form stronger chelates than do 2 . In chlorocarbon solution, 2 (X = Cl, I) undergoes exchange reactions, as shown by NMR spectra, to give all possible halide derivatives, ∑(Cl n I 3− n SnCMe 2 CH 2 COMe) ( n = 0–3). Various ab initio calculations on 2 and X 3 SnCH 2 CH 2 COMe ( 3 ) have been carried out. Comparisons of the theoretical and experimental structures of 2 for X = Cl or I are reported. Copyright © 2005 John Wiley & Sons, Ltd.