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  • 1
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 2 (1989), S. 225-231 
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The gas-phase pyrazole elimination of N-alkyl pyrazoles has been studied using MNDO semi-empirical molecular orbital (MO) theory with complete geometry optimization of all stationary points. We found that the activation energies (Ea) of the concerted processes are around 80 kcal/mol, 25 Kcal/mol higher than experimental values. But the differences in Ea between compounds with different substituents are in good agreement with the experimental ones.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 3 (1990), S. 611-619 
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: An MNDO study was made of the gas-phase thermal isomerization of isoxazole to explore theoretically the proposed reaction mechanism. The results showed that isoxazole isomerizes through an azirine, as an intermediate, to oxazole via a nitrile ylide or to ketenimine, with similar activation energies, and that the first step is rate limiting, in agreement with the experimental results. These results also show that isomerization to a nitrile is possible, but in this case the energy barrier is grater than the corresponding isomerization to oxazole. The MNDO study also supports a concerted process for the rate-limiting step, as reported earlier on the basis of experimental studies.
    Additional Material: 8 Ill.
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  • 3
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The standard Gibbs energies of transfer, ΔGt° from water to water-N,N-dimethylformamide mixtures for the dissociation process of several organic acids (formic, acetic, propionic, n-butyric, isobutyric, n-valeric, isovaleric, 2-methylbutyric and trimethylacetic acids) obtained from the pKa* values are discussed in terms of the extended Scaled Particle Theory from quantum mechanical calculations in order to estimate the cavity and electrostatic contributions. The residual energy term was correlated with the hydrogen bond acceptor density and the Kamlet-Taft β parameters. The main contribution to ΔGt° was due to dipolar and specific interactions.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 29 (1997), S. 155-160 
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The deactivation of I(2P½) by R-OH compounds (R = H, CnH2n+1) was studied using time-resolved atomic absorption at 206.2 nm. The second-order quenching rate constants determined for H2O, CH3OH, C2H5OH, n-C3H7OH, i-C3H7OH, n-C4H9OH, i-C4H9OH, s-C4H9OH, t-C4H9OH, are respectively, 2.4 ± 0.3 × 10-12, 5.5 ± 0.8 × 10-12, 8 ± 1 × 10-12, 10 ± 1 × 10-12, 10 ± 1 × 10-12, 11.1 ± 0.9 × 10-12, 9.8 ± 0.9 × 10-12, 7.1 ± 0.7 × 10-12, and 4.1 ± 0.4× 10-12 cm3 molec-1 s-1 at room temperature. It is believed that a quasi-resonant electronic to vibrational energy transfer mechanism accounts for most of the features of the quenching process. The influence of the alkyl group and its role in the total quenching rate is also discussed. © 1997 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 21 (1989), S. 635-642 
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Relaxation rate constants for the collisional deactivation of I (2P1/2) by halogen cyanides were measured by time resolved atomic absorption. The values obtained were (1.2 ± 0.1) × 10-15, (5.2 ± 0.7) × 10-15, and (2.6 ± 0.4) × 10-14 cm3 molecule-1 s-1 for ClCN, BrCN, and ICN, respectively. Quenching efficiencies are discussed in view of the stability of linear molecules to form the transient complex as well as the similarities assumed between halogen cyanides and interhalogen diatomic molecules.
    Additional Material: 2 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 24 (1992), S. 31-40 
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetic measurements in the Flash Vacuum Thermolysis (FVT) of 3,5-Dimethyl- and 5-Methyl- 4-Nitroisoxazole confirm the already suggested intermediacy of the isomer 2H-Azirine in the formation of 1- Cyano-1-Nitroacetone. Moreover, theoretical calculations of the stabilization energy (Es), at the transition state, using second order perturbation suggest that this azirine is formed through the isomer furoxan rather than directly from the starting isoxazole.
    Additional Material: 5 Tab.
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  • 7
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Chemical Kinetics 30 (1998), S. 799-803 
    ISSN: 0538-8066
    Keywords: Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Collisional deactivation of I(2P1/2) by the title compounds was investigated through the use of the time-resolved atomic absorption of excited iodine atoms at 206.2 nm. Rate constants for atomic spin-orbit relaxation by CH3Cl, CH2Cl2, CHCl3, CCl3F, and CCl4 are 3.1±0.3×10-13, 1.28±0.08×10-13, 5.7±0.3×10-14, 3.9±0.4×10-15, and 2.3±0.3×10-15cm3 molecule-1 s-1, respectively, at room temperature (298 K).The higher efficiency observed for relaxation by CH3Cl, CH2Cl2, and CHCl3 reveals a contribution in the deactivation process of the first overtone corresponding to the C(SINGLEBOND)H stretching of the deactivating molecule (which lies close to 7603 cm-1) as well as the number of the contributing modes and certain molecular properties such as the dipole moment. It is believed that, for these molecules, a quasi-resonant (E-v,r,t) energy transfer mechanism operates. © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 799-803, 1998
    Additional Material: 1 Ill.
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