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  • 1,3-Cycloaddition, reductive  (1)
  • Computational Chemistry and Molecular Modeling  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Synthese und Eigenschaften von 1,2,4,3-Thiadiazaboretidinen. Kristallstruktur des 2,4-Di-tert-butyl-3-phenyl-1,2,4,3-thiadiazaboretidins (1991)
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 124 (1991), S. 47-50 
    Details
    ISSN: 0009-2940
    Keywords: Sulfur diimides ; 1,3-Cycloaddition, reductive ; 1,2,4,3-Thiadiazaboretidines ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Synthesis and Properties of 1,2,4,3-Thiadiazaboretidines. Crystal Structure of 2,4-Di-tert-butyl-3-phenyl-1,2,4,3-thiadiazaboretidineReaction of sulfur diimides with alkyl(aryl)bis(methylthio)boranes leads to reductive 1,3-cycloaddition of the NSN sequence with formation of the 1,2,4,3-thiadiazaboretidines 2a-g. NMR (1H, 11B, 13C, 15N, 29Si), mass spectra and the results of the X-ray analysis of 21 are reported and discussed. The 11B chemical shifts have been calculated for 3-phenyl-1,2,4,3-thiadiazaboretidine and some related model compounds by the IGLO method and correlate acceptably with the experimental values.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/cber.19911240108
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 522-529 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Geometry optimizations at the HF/3-21G(*) and HF/6-31G* levels of ab initio theory have been carried out for various isomers of model disubstituted phosphoranes PH3XY(X, Y=OH, CH3, NH2, and SH). Reasonable agreement was obtained between the optimized geometries and available crystal structure data for analogous compounds. The isomers were further characterized by frequency calculations. The MP2/6-31G*//6-31G* + ZPE energy data reveal that the interactions between the ligands are relatively small (0-4 kcal mol-1) for the most stable conformations of the isomers. Hence, for these conformations the apicophilicities (based upon monosubstituted phosphoranes) are approximately additive. The less stable PH3XY conformations are in general transition states or higher-order saddle points, and their interligand interactions are larger in magnitude (up to 10 kcal mol-1); the results with these conformations suggest that apicophilicities may not be as additive for some highly substituted phosphoranes. © 1993 John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140504
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    Paper (German National Licenses)
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