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  • 1
    Electronic Resource
    Electronic Resource
    Reactivity of pyrrole pigments. Part 9 MINDO/3 calculations on dipyrrolic partial models of bile pigments (1987)
    Springer
    Monatshefte für Chemie 118 (1987), S. 993-1010 
    Details
    ISSN: 1434-4475
    Keywords: Bile pigments ; 3,4-Dihydro-5 (1H)-pyrromethenones ; Frontier orbital model ; 5-〈[2-Methylen-2(2H)-pyrrol-5-yl]methylene〈pyrrolidin-2-one ; 5-〈[2-Methylen-2(2H)-pyrrol-5-yl]methylene〈-3-pyrrolin-2-ones ; MINDO/3 ; Pyrromethenes ; 5(1H)-Pyrromethenones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es werden die Einsatzmöglichkeiten von MINDO/3 für den Fall dipyrrolischer Partialstrukturen der Gallenpigmente aufgezeigt. Die Methode ist für eine genaue Konformationsanalyse nicht geeignet. Unter Verwendung der Reaktionsparameter des Frontier-Orbital-Modells läßt sich jedoch ein gutes Bild der HOMO- und LUMO-Verteilung für diesen Verbindungstyp gewinnen.
    Notes: Abstract The applicability of the MINDO/3 method is evaluated for calculations on dipyrrolic partial structures of bile pigments. It is shown that this method cannot be used for an accurate conformational analysis. However, when applying the frontier orbital model for reactivity parameters, a good picture of the HOMO and the LUMO distribution can be obtained in this type of molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00815327
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Reaktivität der Pyrrolpigmente, 2. Mitt.: Deprotonierung von 3-Pyrrolin-2-onen (1981)
    Springer
    Monatshefte für Chemie 112 (1981), S. 359-368 
    Details
    ISSN: 1434-4475
    Keywords: Acidity of NH and CH ; Bile pigments ; MINDO/3 ; 3-Pyrrolin-2-ones
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Deprotonation of 3,4-dimethyl-3-pyrrolin-2-on (1) int-butyl alcohol/potassiumt-butoxide solutions takes place on the N atom, as shown by1H/2H exchange andpK a determinations of1 (pK=17.1), 1,3,4-trimethyl-3-pyrrolin-2-one (pK a =17.6), and 3,4-dimethyl-5-methoxy-2H-pyrrole (pK a =16.7). The SCF-MO approximation MINDO/3 indicates, however, that in the gas phase deprotonation of1 should occur at the C atom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00900766
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Reactivity of pyrrole pigments. Part 10 MINDO/3 calculations on bile pigments (1987)
    Springer
    Monatshefte für Chemie 118 (1987), S. 1011-1029 
    Details
    ISSN: 1434-4475
    Keywords: Bilatrienes-abc ; Bile pigments ; 2,3-Dihydrobilatrienes-abc ; Frontier orbital model ; MINDO/3
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Es wird der Einsatz von MINDO/3 für tetrapyrrolische Gallenpigmente beschrieben. Um die Rechenzeit herabzusetzen, wurden geometrische Daten verwendet, die vorher für dipyrrolische Partialstrukturen ermittelt worden waren. Für mehrere Konformationen werden Ladungsdichten und Reaktivitätsparameter nach dem Frontier-Orbital-Modell, nämlich HOMO- und LUMO-Verteilung, berichtet.
    Notes: Abstract The applicability of the MINDO/3 method is evaluated for tetrapyrrolic bile pigments: geometries from already calculated dipyrrolic partial models have been used to reduce the calculation time. Net atomic charges and reactivity parameters obtained from the frontier orbital model, i.e. HOMO and LUMO distribution on the molecule, are reported for several conformations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00815328
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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