Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides

A systematic comparison of the optimized geometries of five organotin compounds, Cl n Sn(CH3)4 - n , n = 0−4, with the available gas-phase electron diffraction results is reported. All optimizations were carried out with the B3LYP density functional method. Comparison of 10 basis sets and three effe...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-05, Vol.110 (17), p.5893-5896
Hauptverfasser:	Whittleton, Sarah R, Boyd, Russell J, Grindley, T. Bruce
Format:	Artikel
Sprache:	eng
Schlagworte:	Chlorides - chemistry Computer Simulation Models, Chemical Molecular Conformation Organotin Compounds - chemistry Stereoisomerism
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container_title	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator	Whittleton, Sarah R Boyd, Russell J Grindley, T. Bruce
description	A systematic comparison of the optimized geometries of five organotin compounds, Cl n Sn(CH3)4 - n , n = 0−4, with the available gas-phase electron diffraction results is reported. All optimizations were carried out with the B3LYP density functional method. Comparison of 10 basis sets and three effective core potentials leads to the conclusion that the combination of the SDB-aug-cc-pVTZ basis set and the LANL2 effective core potential for tin, together with the 6-31G(d,p) basis set for the other atoms, is recommended for the prediction of the geometries of organotin compounds.
doi_str_mv	10.1021/jp056996n
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Comparison of 10 basis sets and three effective core potentials leads to the conclusion that the combination of the SDB-aug-cc-pVTZ basis set and the LANL2 effective core potential for tin, together with the 6-31G(d,p) basis set for the other atoms, is recommended for the prediction of the geometries of organotin compounds.</description><identifier>ISSN: 1089-5639</identifier><identifier>EISSN: 1520-5215</identifier><identifier>DOI: 10.1021/jp056996n</identifier><identifier>PMID: 16640386</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Chlorides - chemistry ; Computer Simulation ; Models, Chemical ; Molecular Conformation ; Organotin Compounds - chemistry ; Stereoisomerism</subject><ispartof>The journal of physical chemistry. 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subjects	Chlorides - chemistry Computer Simulation Models, Chemical Molecular Conformation Organotin Compounds - chemistry Stereoisomerism
title	Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides
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