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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the optical absorption and magnetic circular dichroism spectra of cyclopropane (1980)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 102 (1980), S. 6198-6204 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00540a004
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular mechanics calculations (MM3) on nitriles and alkynes (1996)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 9 (1996), S. 191-202 
    Details
    ISSN: 0894-3230
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The MM3 force field has been extended to include the nitriles and alkynes. Structures, heats of formation, dipole moments and conformational equilibria for aliphatic nitriles and alkynes compounds are fitted to within experimental error. The vibrational spectra for aliphatic nitriles and alkynes were studied, and the experimental values were fitted to an rms error of about 30 cm-1. Previous MM2 studies of nitriles and alkynes left unresolved the length of the Csp(SINGLE BOND)Csp3 bonds in isopropylnitrile, 3-methylbutyne, and tert-butylacetylene. In each of these compounds, previous MM2 results disagree with experiment. The present MM3 studies and quantum mechanical calculations (MP2/6-31G** and B3LYP/6-31G*) confirmed the previous MM2 results.
    Additional Material: 10 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Ab initio study of the ground and excited states of HCP and its isomer HPC (1993)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 14 (1993), S. 186-194 
    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: The potential energy surface of HCP converting to HPC in its ground electronic state has been investigated with ab initio methods at levels up to MP2/6-311G**//MP4/6-311G** as well as TZV + + ** CASSCF. All geometries are fully optimized and compare favorably to previous theoretical and experimental values. The HCP molecule is predicted to be 85.4 kcal/mol lower in energy than its linear isomer at the-MP2/6-31G*//MP2/6-31G* level. The energy barrier for hydrogen rearrangement is found to be merely 2.3 kcal from the HPC end. CASSCF studies were initiated to clarify the low barrier and lent support to a flat surface as HPC converts to stable, linear HCP at the TZV + + ** level. CASSCF also predicts that HPC is unstable with respect to bending. Harmonic vibrational frequencies for HCP results in 5% accuracy or better. A bent triplet is found to be the lowest excited state using the CASSCF method. © 1993 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540140206
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  • 4
    Electronic Resource
    Electronic Resource
    Algorithms for chemists, by Jure Zupan, Wiley, New York, 1989, pp. 290. Price: $120.00 (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 254-254 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130216
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    Paper (German National Licenses)
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