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  • 1
    Electronic Resource
    Electronic Resource
    σ-π Energy diagrams for substituted rings (1993)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 6 (1993), S. 645-650 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The recently developed σ-π energy separation technique was applied to substituted monocyclic ring systems. Modified correlation diagrams are presented which allow the influence of the substituent on the σ and π energies to be assessed. The slopes of the σ and π electron energy curves can be used to classify aromatic, non-aromatic and anti-aromatic compounds. A two-dimensional resonance coordinate representation shows a clustering of compounds of the three classes in distinctly different regions of this plane.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610061202
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    SINDO1 study of the photochemical synthesis of azacyclobutadiene from 1,4-oxazin-2-one (1994)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 7 (1994), S. 503-510 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The mechanism of the photochemical decomposition of 1,4-oxazin-2-one to azacyclobutadiene and carbon dioxide was investigated by the semi-empirical MO method SINDO1. The relevant singlet and low-lying triplet potential energy hypersurfaces were studied and intermediates and transition structures were optimized with limited configuration interaction. The first step transforms 1,4-oxazin-2-one into a bicyclic lactone via internal cyclization. Then a stepwise bond breaking mechanism on the first excited triplet state yields azacyclobutadiene and CO2, whereas a reaction on the first excited singlet state is not common. It is shown that a simultaneous bond-breaking mechanism on the first excited singlet or on the first excited triplet is possible.
    Additional Material: 13 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610070906
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Aromaticity as a multi-dimensional phenomenon (1991)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 4 (1991), S. 163-169 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The classification of aromaticity criteria is studied. New aromaticity criteria are developed and discussed. A statistical analysis of such criteria is presented and compared with a similar analysis of the recent literature. It is shown that aromaticity is at least a two-dimensional phenomenon. The classification of the compounds depends on the type of criteria included in the analysis.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610040307
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    A valence and charge criterion for reactivity of π electron systems (1990)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 3 (1990), S. 599-605 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: A new criterion for the reactivity of π electron systems is proposed. The method incorporates and modifies ideas of Coulson and Fukui et al. about free valence. The proposed reactivity index includes covalent and lonic components and is suitable for elctrophilic, radical and nucleophillic attack. The method is tested for a few simple π systems and differences from Coulson and Fukui et al. are discussed. Finally, it is applied to the electrophilic attack of a series of substituted benzenes and to nucleophilic attack of a series of subsituted benzoic acid esters.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610030908
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    Paper (German National Licenses)
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