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  • 1
    Digitale Medien
    Digitale Medien
    Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 245-255 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Fragment interaction analysis ; Structural problems ; Diimide
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract We describe here a procedure which allows to extend the application of the quantitative orbital interaction analysis at theab initio SCF-MO level to any kind of orbital interaction. In this new procedure a localization scheme is applied to the fragment MOs obtained with the procedure suggested by Wolfe et al. (JACS99, 1296 (1977)): in this way also the resulting σ-type fragment localized MOs have correct orbital occupancies and can be used for a PMO analysis. In addition the availability of quantitative expressions for the fragment localized MOs allows also to compute the total energy of the system in the absence of the orbital interactions under examination. For illustrative purposes the procedure is applied to the analysis of the factors which determine the preferential stability oftrans overcis diimide.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00553576
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations (1981)
    Springer
    Theoretical chemistry accounts 58 (1981), S. 245-255 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Fragment interaction analysis ; Structural problems ; Diimide
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract We describe here a procedure which allows to extend the application of the quantitative orbital interaction analysis at theab initio SCF-MO level to any kind of orbital interaction. In this new procedure a localization scheme is applied to the fragment MOs obtained with the procedure suggested by Wolfe et al. (JACS99, 1296 (1977)): in this way also the resulting σ-type fragment localized MOs have correct orbital occupancies and can be used for a PMO analysis. In addition the availability of quantitative expressions for the fragment localized MOs allows also to compute the total energy of the system in the absence of the orbital interactions under examination. For illustrative purposes the procedure is applied to the analysis of the factors which determine the preferential stability oftrans overcis diimide.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02426902
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    An ab initio investigation into the SN2 reaction: Frontside attack versus backside attack in the reaction of F− with CH3F (1977)
    Springer
    Theoretical chemistry accounts 44 (1977), S. 245-256 
    Details
    ISSN: 1432-2234
    Schlagwort(e): SN2 reaction, frontside versus backside attack ; CH3F 2 − ; Geometry optimization, force method
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The energy hypersurface for the attack of fluoride ion on methyl fluoride has been explored with ab initio LCAO-SCF calculations at a split-valence basis set level. Transition states for frontside and backside attack have been located. In addition to transition states, two possible F−-CH3F clusters have been identified. The transition state for the substitution of fluoride with retention of configuration is found to be 56 kcal/mol higher than the transition state for inversion of configuration. The transition state for hydride displacement with inversion is 62 kcal/mol above the transition state for fluoride substitution with inversion.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00551167
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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