Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I)

B. R. Milne, R. P. Pereira, A. M. Rocco, Janet Mabel Scott Skakle, A. J. Travis, J. L. Wardell, S. M. S. V. Wardell

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The MeCOCH2CMe2 ligand in X3SnCMe2CH2COMe (2; X = halide) acts as a C,O-chelating group both in the solid state and in non-coordinating solutions. The intramolecular Sn-O bond lengths in trigonal bipyramidal 2 (X = Cl and 1), as determined by X-ray crystallography, indicate that the stronger interaction occurs in 2 X - Cl. Comparisons with the Sn-O bond lengths in the estertin trihalides, X3SnCH2CH2CO2R (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, Sigma(ClnI3-nSnCMe2CH2COMe) (n = 0-3). Various ab initio calculations on 2 and X3SnCH2CH2COMe (3) have been carried out. Comparisons of the theoretical and experimental structures of 2 for X = Cl or I are reported. Copyright (c) 2005 John Wiley & Sons, Ltd.

Original languageEnglish
Pages (from-to)363-371
Number of pages8
JournalApplied Organometallic Chemistry
Volume19
DOIs
Publication statusPublished - 2005

Keywords

  • chelate complexes
  • organotin compounds
  • crystallography
  • ketotin compounds
  • ab initio calculations
  • SUBSTITUTED ALKYLTIN HALIDES
  • BETA-ALKOXYCARBONYLETHYLTIN TRICHLORIDES
  • SCHIFF-BASE LIGANDS
  • SPECTROSCOPIC ASPECTS
  • ELECTRONIC-STRUCTURE
  • MOLECULAR-GEOMETRY
  • LEWIS ACIDITY
  • COMPLEXES
  • ESTERTIN
  • TIN

Cite this

Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I). / Milne, B. R.; Pereira, R. P.; Rocco, A. M.; Skakle, Janet Mabel Scott; Travis, A. J.; Wardell, J. L.; Wardell, S. M. S. V.

In: Applied Organometallic Chemistry, Vol. 19, 2005, p. 363-371.

Research output: Contribution to journalArticle

Milne, B. R. ; Pereira, R. P. ; Rocco, A. M. ; Skakle, Janet Mabel Scott ; Travis, A. J. ; Wardell, J. L. ; Wardell, S. M. S. V. / Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I). In: Applied Organometallic Chemistry. 2005 ; Vol. 19. pp. 363-371.
@article{dd083f53ecc545d5ab3d545948846a17,
title = "Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I)",
abstract = "The MeCOCH2CMe2 ligand in X3SnCMe2CH2COMe (2; X = halide) acts as a C,O-chelating group both in the solid state and in non-coordinating solutions. The intramolecular Sn-O bond lengths in trigonal bipyramidal 2 (X = Cl and 1), as determined by X-ray crystallography, indicate that the stronger interaction occurs in 2 X - Cl. Comparisons with the Sn-O bond lengths in the estertin trihalides, X3SnCH2CH2CO2R (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, Sigma(ClnI3-nSnCMe2CH2COMe) (n = 0-3). Various ab initio calculations on 2 and X3SnCH2CH2COMe (3) have been carried out. Comparisons of the theoretical and experimental structures of 2 for X = Cl or I are reported. Copyright (c) 2005 John Wiley & Sons, Ltd.",
keywords = "chelate complexes, organotin compounds, crystallography, ketotin compounds, ab initio calculations, SUBSTITUTED ALKYLTIN HALIDES, BETA-ALKOXYCARBONYLETHYLTIN TRICHLORIDES, SCHIFF-BASE LIGANDS, SPECTROSCOPIC ASPECTS, ELECTRONIC-STRUCTURE, MOLECULAR-GEOMETRY, LEWIS ACIDITY, COMPLEXES, ESTERTIN, TIN",
author = "Milne, {B. R.} and Pereira, {R. P.} and Rocco, {A. M.} and Skakle, {Janet Mabel Scott} and Travis, {A. J.} and Wardell, {J. L.} and Wardell, {S. M. S. V.}",
year = "2005",
doi = "10.1002/aoc.852",
language = "English",
volume = "19",
pages = "363--371",
journal = "Applied Organometallic Chemistry",
issn = "0268-2605",
publisher = "John Wiley and Sons Ltd",

}

TY - JOUR

T1 - Experimental and ab-initio structural study of the ketotin compounds, X3SnCR2CH2COMe. Crystal structures of X3SnCMe2CH2COMe (X = Cl and I)

AU - Milne, B. R.

AU - Pereira, R. P.

AU - Rocco, A. M.

AU - Skakle, Janet Mabel Scott

AU - Travis, A. J.

AU - Wardell, J. L.

AU - Wardell, S. M. S. V.

PY - 2005

Y1 - 2005

N2 - The MeCOCH2CMe2 ligand in X3SnCMe2CH2COMe (2; X = halide) acts as a C,O-chelating group both in the solid state and in non-coordinating solutions. The intramolecular Sn-O bond lengths in trigonal bipyramidal 2 (X = Cl and 1), as determined by X-ray crystallography, indicate that the stronger interaction occurs in 2 X - Cl. Comparisons with the Sn-O bond lengths in the estertin trihalides, X3SnCH2CH2CO2R (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, Sigma(ClnI3-nSnCMe2CH2COMe) (n = 0-3). Various ab initio calculations on 2 and X3SnCH2CH2COMe (3) have been carried out. Comparisons of the theoretical and experimental structures of 2 for X = Cl or I are reported. Copyright (c) 2005 John Wiley & Sons, Ltd.

AB - The MeCOCH2CMe2 ligand in X3SnCMe2CH2COMe (2; X = halide) acts as a C,O-chelating group both in the solid state and in non-coordinating solutions. The intramolecular Sn-O bond lengths in trigonal bipyramidal 2 (X = Cl and 1), as determined by X-ray crystallography, indicate that the stronger interaction occurs in 2 X - Cl. Comparisons with the Sn-O bond lengths in the estertin trihalides, X3SnCH2CH2CO2R (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, Sigma(ClnI3-nSnCMe2CH2COMe) (n = 0-3). Various ab initio calculations on 2 and X3SnCH2CH2COMe (3) have been carried out. Comparisons of the theoretical and experimental structures of 2 for X = Cl or I are reported. Copyright (c) 2005 John Wiley & Sons, Ltd.

KW - chelate complexes

KW - organotin compounds

KW - crystallography

KW - ketotin compounds

KW - ab initio calculations

KW - SUBSTITUTED ALKYLTIN HALIDES

KW - BETA-ALKOXYCARBONYLETHYLTIN TRICHLORIDES

KW - SCHIFF-BASE LIGANDS

KW - SPECTROSCOPIC ASPECTS

KW - ELECTRONIC-STRUCTURE

KW - MOLECULAR-GEOMETRY

KW - LEWIS ACIDITY

KW - COMPLEXES

KW - ESTERTIN

KW - TIN

U2 - 10.1002/aoc.852

DO - 10.1002/aoc.852

M3 - Article

VL - 19

SP - 363

EP - 371

JO - Applied Organometallic Chemistry

JF - Applied Organometallic Chemistry

SN - 0268-2605

ER -