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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of the Diels-Alder reaction (1975)
    Springer
    Theoretical chemistry accounts 40 (1975), S. 313-321 
    Details
    ISSN: 1432-2234
    Keywords: Diels-Alder reaction ; Cyclohexene
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The cycloaddition of ethylene to butadiene has been studied by theab initio LCAO-SCF-MO method of Roothaan using STO-3G and 7s-3p basis sets. The potential energy hypersurface of the supersystem formed by the reactants has been calculated in order to determine the reaction path. It was found that, during the approach of the partners, the planes of the molecules form an angle around 70 °. The activated complex has a geometry which prefigures the half-chair conformation of cyclohexene and exhibits no biradical character. Our theoretical results are in reasonable agreement with the corresponding experimental ones.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00668337
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  • 2
    Electronic Resource
    Electronic Resource
    Corrigendum (1977)
    Springer
    Theoretical chemistry accounts 44 (1977), S. 219-221 
    Details
    ISSN: 1432-2234
    Keywords: Diels-Alder reaction, transition state geometry of ∼
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549104
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  • 3
    Electronic Resource
    Electronic Resource
    On the use of localized orbitals and restricted alternant orbitals in chemical systems (1978)
    Springer
    Theoretical chemistry accounts 50 (1978), S. 135-144 
    Details
    ISSN: 1432-2234
    Keywords: Localized orbitals ; Alternant orbitals ; Radical dissociation, MO description of
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract An analysis of the transformation of localized orbitals into restricted alternant orbitals is proposed. This approach has the advantage of expressing the wave-function in an orbital product while some electron correlation is introduced permitting the study of dissociation reactions. All applications of the orbital technique may be made as easily as with RHF, but with the additional possibility of studying chemical radicals. Some illustrations of this fact are shown for the molecules HF, H2O, NH3, CH4, C2H6 and for the dissociation reactions of CH4 and C2H6 generating CH3 radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550186
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  • 4
    Electronic Resource
    Electronic Resource
    The linear combination of localized orbitals methods (LCLO) for polymers (1977)
    Springer
    Theoretical chemistry accounts 43 (1977), S. 215-225 
    Details
    ISSN: 1432-2234
    Keywords: Linear combination of localized orbitals method, application to polymers
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The application of the Linear Combination of Localized Orbitals (LCLO) method to the band structure of polyethylene in the T, TG, TGTG' and G conformations is reported. The method uses full ab initio results on molecules to construct Fock matrix elements and deduce the energy bands. The main advantages of the technique are the low cost and the simplicity. Results are compared with those obtained from published ab initio and empirical calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551547
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