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  • Computational Chemistry and Molecular Modeling  (3)
  • Chromium  (2)
  • Erwinia carotovora subsp.atroseptica  (2)
  • Inorganic Chemistry  (2)
Materialart
Erscheinungszeitraum
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  • 1
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical chemistry accounts 91 (1995), S. 157-167 
    ISSN: 1432-2234
    Schlagwort(e): Density functional theory ; Metal-ligand bond energies ; Chromium ; Arene complexes ; Chalcocarbonyls
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal-ligand binding energies. In particular, a comparison of metal-arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 2
    ISSN: 1871-4528
    Schlagwort(e): Erwinia carotovora subsp.atroseptica ; effektive Dosis ; Vitalfärbung
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Beschreibung / Inhaltsverzeichnis: Summary The inoculum densities (effective dose) ofErwinia carotovora sub sp.atroseptica (Eca) needed to initiate infection of tuber tissue before and after a 24 h wound-healing period, was determined using a vital stain. The effects of various treatments on the efficiency of the defence reaction associated with wound healing, and on rot initiation were manifested as changes in the effective dose. The defence reaction was inhibited by temperatures 〈10°C, reduced O2 levels ≤5%, and CO2 proportions ≥20% (Fig. 3a and 4a). Moisture loss in stored tubers increased their defence reaction compared to that of freshly harvested ones (Table 1). The effect of these factors on Eca development was identical to that which occurs in potato production where tuber wounds are generally contaminated with Eca. Rot initiation was best prevented by removal of water (Table 1), storage at 15°C, avoidance of reduced O2 levels 〈10% and CO2 accumulation (Fig. 3b and 4b).
    Notizen: Zusammenfassung Nach Inokulation mit abgestuften Bakteriendichten wurde über eine Vitalfärbung von Knollengewebe der Schwellenwert zur Fäuleauslösung bestimmt. Seine Erhöhung nach 24 h Wundheilung charakterisiert die Effizienz der biochemischen Fäuleabwehr. Die Abwehrreaktionen des Knollengewebes und der Prozess der Fäuleauslösung sind in unterschiedlichem Masse von der Temperatur, der Feuchtigkeit und dem O2- sowie dem CO2-Gehalt der Atmosphäre abhängig.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Potato research 31 (1988), S. 11-16 
    ISSN: 1871-4528
    Schlagwort(e): Erwinia carotovora subsp.atroseptica ; effektive Dosis
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Land- und Forstwirtschaft, Gartenbau, Fischereiwirtschaft, Hauswirtschaft
    Beschreibung / Inhaltsverzeichnis: Summary A cultivar collection was assessed for tuber resistance to the soft rot organism,Erwinia carotovora subsp.atroseptica (=Eca), and for the strength of the defence reaction associated with wound healing, by measuring the inoculum density needed to initiate infection (effective dose). Wound healing was more efficient in susceptible genotypes than in resistant ones (Fig. 1b), and resulted in changes of the ranking of cultivars, and a narrowing of the variation for soft rot resistance (Fig. 1a). No relationship was found between enzymic maceration of tissue and effective dose (Fig. 2a). The resistance ratings of cultivars were in general agreement with the effective dose and with symptom expression (Fig. 2b). Resistance behaviour was modified by growing conditions (harvest year) (Table 1), and cultivars need therefore to be assessed over several years.
    Notizen: Zusammenfassung Die wundheilbedingte Infektionsabwehr beeinflusst das Resistenzverhalten der Knollen. Sie ist bei fäuleanfälligen Genotypen effizienter als bei widerstandsfähigen. Die Resistenzbewertung von Genotypen nach der Höhe der befallsauslösenden Erregerdichte wird von den Vegetationsbedingungen beeinflusst. Sie korreliert mit einer Bewertung nach dem Ausmass der Fäulesymptome, nicht aber mit dem Ausmass einer enzymatischen Mazeration.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 4
    Digitale Medien
    Digitale Medien
    Springer
    Theoretica chimica acta 91 (1995), S. 157-167 
    ISSN: 0040-5744
    Schlagwort(e): Key words: Density functional theory ; Metal-ligand bond energies ; Chromium ; Arene complexes ; Chalcocarbonyls
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary.  Quantum chemical calculations based on density functional theory have been performed on Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) at the local and nonlocal level of theory using different functionals. Good agreement is obtained with experiment for both optimized geometries and metal–ligand binding energies. In particular, a comparison of metal–arene bond energies calculated for the (η6-C6H6)Cr(CO)3 and (η6-C6H6)Cr(CO)2(CS) complexes correlates well with kinetic data demonstrating that substitution of one CO group by CS leads to an important labilizing effect of this bond, which may be primarily attributed to a larger π-backbonding charge transfer to the CS ligand as compared with CO.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 45 (1993), S. 649-663 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The spin distribution in a stable nitroxide biradical that shows ferromagnetic interactions in the solid phase has been studied at three levels of theory: First, at the UHF level; then, including correlation effects in UMP2 calculations; and finally, the results are compared with the spin density obtained using the local density functional (LDF) approximation. It is shown that LDF spin densities are closer to UMP2 than to UHF predictions; the difference between the UHF and the (UMP2, LDF) results points to a redistribution of the spin repartition between N and O due to electronic correlation. For planar conformations of the NO group, there is symmetric distribution (D2d) of the spin density on the adamantane skeleton. For nonplanar nitroxides, the molecule is chiral (C2), which results in a breakdown of the spin transmission on part of the adamantane cage. © 1993 John Wiley & Sons, Inc.
    Zusätzliches Material: 9 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 6
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 191-197 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Enantioselective hydrogenation of α-ketoesters with cinchona-modified platinum catalysts has been studied theoretically in order to rationalize the interaction between the chiral modifier and the substrate. The structure of the probable transition complex has been calculated for the system methyl pyruvate (substrate)-cinchonidine (modifier) using quantum chemistry techniques at both ab initio and semiempirical levels and molecular mechanics. The calculations indicate that crucial interaction occurs via hydrogen bonding of the quinuclidine nitrogen and the oxygen of the α-carbonyl moiety of methyl pyruvate and confirm earlier experimental evidence that the quinuclidine nitrogen of the cinchonidine is involved in the interaction leading to enantiodifferentiation. The resulting complex, which resembles to a half-hydrogenated state of the substrate, is shown to be a possible transition state for the enantioselective hydrogenation of α-ketoesters. © 1994 John Wiley & Sons, Inc.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 7
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 56 (1995), S. 753-762 
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: An investigation of the influence of various gradient-corrected exchange and correlation functionals on the bond lengths and dipole moments of CO and N2O has been carried out using density functional theory. It is shown that whereas some functionals are found to be more sensitive to the basis set quality than are others, the more commonly used gradient-corrected functionals lead to properties in very good agreement with experiment provided that a sufficiently large basis set is employed. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 8
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 20 (1887), S. 3336-3337 
    ISSN: 0365-9496
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 9
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Berichte der deutschen chemischen Gesellschaft 20 (1887), S. 3118-3132 
    ISSN: 0365-9496
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Materialart: Digitale Medien
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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