ChemInform Abstract: Low-Temperature X-Ray Crystal-Structure Analysis of the Thermally Unstable Lithiated 2-Butenyl tert-Butyl Sulfide: A Comparison with Model ab initio MO Calculations

ChemInform ◽  
1988 ◽  
Vol 19 (24) ◽  
Author(s):  
D. SEEBACH ◽  
T. MAETZKE ◽  
R. K. HAYNES ◽  
M. N. PADDON-ROW ◽  
S. S. WONG
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Ab Initio ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Mo Calculations ◽  
X Ray ◽  
Tert Butyl ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

A comparative X-ray diffraction study and ab initio MO calculations on amidocyanopyridinium methylide

1997 ◽  
Vol 406 (1-2) ◽  
pp. 45-49 ◽  
Author(s):  
Yasser Karzazi ◽  
Gheorghe Surpateanu ◽  
Catalin Neculai Lungu ◽  
Gerard Vergoten
Keyword(s):  
Ab Initio ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
Mo Calculations ◽  
X Ray ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

X-ray and neutron diffraction investigation at 298 K of NH4I · NH3 and ND4I · ND3 containing the cation H3N – H … NH3+ and D3N – D … ND3+

1992 ◽  
Vol 200 (3-4) ◽  
Author(s):  
H. J. Berthold ◽  
E. Vonholdt ◽  
R. Wartchow ◽  
T. Vogt
Keyword(s):  
Crystal Structure ◽  
Low Temperature ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Single Crystal Structure ◽  
X Ray ◽  
Single Crystal Structure Analysis

AbstractNHA single crystal structure analysis of NThe deuterated compound NThe structures of the ordered low temperature phases will be reported separately.

Monomere Iodide von o-substituierten Aryl-Gallium- und Indiumverbindungen / Monomeric Iodides of o-Substituted Aryl Gallium and Indium Compounds

1996 ◽  
Vol 51 (1) ◽  
pp. 107-111 ◽  
Author(s):  
Anton Meller ◽  
Christoph Kümmel ◽  
Mathias Noltemeyer
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Nmr Spectra ◽  
Crystal Structure Analysis ◽  
X Ray ◽  
Tert Butyl ◽  
Elemental Analyses ◽  
Indium Compounds

Abstract Monomerie diiodides of 2,4,6-tri(tert-butyl)phenyl = (s-Mes), 2,4,6-triisopropylphenyl = (Trip)-and 2,4-di-tert-butyl-6-methylphenyl = (DBMP)-gallium and -indium were prepared by the reaction of the lithiated aryls with MI3 (M = Ga, In) in hexane/Et2O. s-MesInI2 (1), s-Mes2InI (2), s-MesGaI2 (3), s-Mes2GaI (4), Trip2InI (5) and (DBMP)2InI (6) were obtained and characterized by their mass and NMR spectra (1H, 13C), and/or by elemental analyses. An X-ray crystal structure analysis was carried out for 1.

Oxidation of Disilenes: Experimental and Theoretical Studies

1994 ◽  
Vol 49 (12) ◽  
pp. 1737-1742 ◽  
Author(s):  
Kirsten L. McKillop ◽  
Robert West ◽  
Timothy Clark ◽  
Heinz Hofmann
Keyword(s):  
Reaction Mechanism ◽  
Ab Initio ◽  
Product Distribution ◽  
Theoretical Studies ◽  
Mo Calculations ◽  
Tert Butyl ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
Experimental And Theoretical Studies

The oxidation of E-1,2-di-tert-butyl-1,2-dimesityl disilene (1) in benzene by gaseous dioxygen to give 2 and 3 has been studied at various temperatures and with rapid or slow addition of oxygen. The effect of various additives (amines, phosphines, THF) on the product distribution was also investigated. Ab initio MO calculations were carried out on the oxidation of H2Si=SiH2 with triplet oxygen. These led to a proposed reaction mechanism for the oxidation of 1, in which the initial intermediate is a disileneperoxy biradical 6′, which can close to give 2 or react with another molecule of disilene to give ultimately 3.

1,5-Diamino-1H-1,2,3,4-tetrazolium picrate: X-ray molecular and crystal structures and ab initio MO calculations

2003 ◽  
Vol 649 (3) ◽  
pp. 309-314 ◽  
Author(s):  
Vadim E Matulis ◽  
Alexander S Lyakhov ◽  
Pavel N Gaponik ◽  
Sergei V Voitekhovich ◽  
Oleg A Ivashkevich
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Mo Calculations ◽  
X Ray ◽  
Ab Initio Mo Calculations ◽  
Molecular And Crystal Structures ◽  
Ab Initio Mo
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