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  • 1
    Digitale Medien
    Digitale Medien
    Structures, Energetics, and Reactions of Proton-Bound Hydrazine Clusters (1995)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 99 (1995), S. 1776-1785 
    Details
    Quelle: ACS Legacy Archives
    Thema: Chemie und Pharmazie , Physik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1021/j100006a021
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  • 2
    Digitale Medien
    Digitale Medien
    Associated species of dimethylsulfoxide: Semiempirical modeling (1996)
    Springer
    Structural chemistry 7 (1996), S. 111-118 
    Details
    ISSN: 1572-9001
    Schlagwort(e): Dimethylsulfoxide ; protonated dimethylsulfoxide ; self-association ; water-dimethylsulfoxide ; modeling
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Quantum chemical calculations have been carried to gain insight into the self-association of dimethylsulfoxide (DMSO), the interaction of DMSO with a solvent, and the protonation of DMSO. Different species that may be present in DMSO solutions have been modeled semiempirically.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02278736
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  • 3
    Digitale Medien
    Digitale Medien
    Conformational analysis of 2-cyano-1,1-dihydroxyethane in solution (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 119-127 
    Details
    ISSN: 0894-3230
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: The conformational space of the 2-cyano-1,1-dihydroxyethane molecule was studied at the semi-empirical PM3 level and ab initio MP2/6-31G**//6-31G level in the gas phase and in a low-polarity medium. This system has been chosen as a model compound for 2-cyanocyclohexanone propylene and ethylene acetals. This has allowed the study of the role of polar groups on the relative conformation of two adjacent OH groups, which is of interest also in relation to the anomeric effect in carbohydrate chemistry. Solvent effects are taken into account using a continuum model with general cavity shapes.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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  • 4
    Digitale Medien
    Digitale Medien
    MM3 calculations on sulfoxides (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 159-167 
    Details
    ISSN: 0894-3230
    Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: The structures of several sulfoxides, including dimethyl sulfoxide and pentamethylene sulfoxide, were fitted with the MM3 force field to existing experimental data from electron diffraction and microwave spectroscopy. The vibrational spectra were also fitted for dimethyl sulfoxide. The torsional parameters could not be determined from existing experimental data, so the torsional profile for methyl ethyl sulfoxide was fitted to ab initio values.
    Zusätzliches Material: 1 Ill.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    AB INITIO STUDY ON THE CONFORMATIONAL BEHAVIOUR OF ETHANE-1,1-DIOL and ETHANE-1,1,2-TRIOL IN SOLUTION (1997)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 10 (1997), S. 196-206 
    Details
    ISSN: 0894-3230
    Schlagwort(e): ethane-1,1-diol ; ethane-1,1,2-triol ; conformation ; ab initio study ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Physik
    Notizen: ---Ab initio optimizations at the HF/6-31G level and single-point calculations at the MP2/6-31G**//6-31G level were performed on ethane-1,1-diol and ethane-1,1,2-triol. Their conformational properties are discussed in terms of the anomeric effect, gauche effect and internal O-H interactions. The results showed a parallel behaviour with ethane-1,2-diol. The solvent effect was taken into account using the SCRF theory with a general cavity shape which is defined by the molecular surface. © 1997 John Wiley & Sons, Ltd.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Computational chemistry using the P.C., by Donald W. Rogers, VCH Publishers, Inc., New York, 1990. pp. 224. Price: $55.00 (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 254-255 
    Details
    ISSN: 0192-8651
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Informatik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/jcc.540130217
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