Configurational assignment and conformational study of 1-methylsulfinyl-2-propanol by 1H-NMR and AB initio calculations

1986 ◽  
Vol 144 (1-2) ◽  
pp. 109-119 ◽  
Author(s):  
E. Brunet ◽  
J.L. García Ruano ◽  
J.H. Rodríguez ◽  
M.A. Secundino ◽  
J.M.García de la Vega
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
1H Nmr ◽  
Conformational Study ◽  
Configurational Assignment

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

ChemInform Abstract: Configurational Assignment and Conformational Study of 1-Methylsulfinyl-2-propanol by1H NMR and ab initio Calculations

1986 ◽  
Vol 17 (32) ◽  
Author(s):  
E. BRUNET ◽  
J. L. GARCIA RUANO ◽  
J. H. RODRIGUEZ ◽  
M. A. SECUNDINO ◽  
J. M. GARCIA DE LA VEGA
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conformational Study ◽  
Configurational Assignment

scholarly journals Conformational study on the structures and energies of the weakly bound complexes of AlCl3 with diatomic molecules

2007 ◽  
Vol 5 (4) ◽  
pp. 1007-1018 ◽  
Author(s):  
Issac Jimenez-Fabian ◽  
Abraham Jalbout ◽  
Abderahim Boutalib
Keyword(s):  
Transition State ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Conformational Study ◽  
Weakly Bound ◽  
Hydrogen Halides ◽  
Strength Of Interaction ◽  
Weakly Bound Complexes ◽  
Aluminium Trichloride ◽  
High Level

AbstractIn this work we present the results of high level ab initio calculations on weakly bound complexes of aluminium trichloride and hydrogen halides, HX, halogens, X2 and diatomic interhalogens, XY (where X, Y = F, Cl, Br). Based upon these calculations we have predicted that all structures in the staggered conformation (except for Cl3AlFH and Cl3AlClH) are stable minima while those in the eclipsed configurations are transition state structures. In the XH complexes the strength of interaction with the Cl3Al group is FH > ClH > BrH. In the case of X2 species it is Br2 > F2 > Cl2, and finally in the XY (YX) group it is: FBr > ClBr > FCl > BrCl > BrF > ClF.

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