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  • 1
    Electronic Resource
    Electronic Resource
    Non-empirical calculations and basis set effects on the inversion geometry of the aniline molecule (1979)
    Springer
    Theoretical chemistry accounts 54 (1979), S. 229-238 
    Details
    ISSN: 1432-2234
    Keywords: Aniline molecule, inversion geometry of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The geometry of the amine group and the barrier to internal conversion in aniline have been studied by single-determinantab initio SCF calculations using several basis sets from minimal to double-zeta quality. The results obtained from different types and sizes of basis sets are discussed. Calculations performed with the two most flexible basis sets yield inversion barriers of 0.9–1.1 kcal/mole and angles of pyramidalization at the nitrogen atom of 38–39 ° which are in good agreement with the experimental results (1.3 kcal/ mole and 38 °). Orbital and overlap population analyses are performed and compared with the expected mesomeric and inductive effect. The calculated dipole moment 1.48–1.49 D also agrees with the experimental values (1.48–1.50 D).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00578341
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    All-electron SCF LCAO MO calculations on various conformations of cis- and trans-stilbene (1978)
    Springer
    Theoretical chemistry accounts 48 (1978), S. 37-45 
    Details
    ISSN: 1432-2234
    Keywords: Stilbene, conformations of cis- and trans- ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Ab initio SCF calculations of cis- and trans-stilbene at different conformations were performed using two program systems. Minimal energy is obtained for cis-stilbene when the phenyl rings are rotated by 52 ° out of the molecular plane. The deviation from planarity due to steric hindrance is smaller for the trans isomer yielding a rotational angle of 19 °. The trans isomer is calculated to be more stable by 5.7 kcal/mole than the cis isomer, confirming the experimental estimate according to which the energy of isomerization is about 3 kcal/mole. This is an improvement over semiempirical calculations which predict a lower energy for the trans configuration.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550239
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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