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  • 1
    Electronic Resource
    Electronic Resource
    Zn2+ complexes with N-(2-pyridyl)cinnamides: Characterization and UV studies (1993)
    Chichester : Wiley-Blackwell
    Journal of Physical Organic Chemistry 6 (1993), S. 15-22 
    Details
    ISSN: 0894-3230
    Keywords: Organic Chemistry ; Physical Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: Zinc(II) complexes of N-pyridylcinnamides (H, m-OCH3, p-OCH3 and p-OH derivatives) were studied by spectrophotometric methods in aprotic media, and represent a chemical model inhibition by cinnamides of coniferyl alcohol dehydrogenase (CAD), a zinc enzyme involved in the lignification process. The complexation of N-pyridylcinnamide and m-methoxy-N-pyridylcinnamide with zinc ion is effected according to a 1 : 1 stoichiometry (ML), whereas a two-step equilibrium (M + L ⇌ ML \documentclass{article}\pagestyle{empty}\begin{document}$ V_{\rm m} = 4 \cdot 45C_0 + 6 \cdot 44C_1 - 3 \cdot 33C_2 + 0 \cdot 46C_4 + 52 \cdot 9{\rm (}n = 300,r = 0 \cdot 999,s = 0 \cdot 81) $\end{document} ML2) is preferred with p-methoxy and p-hydroxy compounds. These ligands are mainly bonded through the carbonyl oxygen atom and the nitrogen of the pyridyl ring. Molar absorptivities for these complexes, not directly available, were calculated from analysis of the experiemental data. The UV complexation results are also supported by the stoichiometry of the complexes, which were synthesized and characterized.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/poc.610060104
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  • 2
    Electronic Resource
    Electronic Resource
    Adsorption of p-nitrophenol from aqueous solution on activated carbon: Influence of pH and preozonization (1992)
    Weinheim : Wiley-Blackwell
    Chemical Engineering & Technology - CET 15 (1992), S. 124-130 
    Details
    ISSN: 0930-7516
    Keywords: Chemistry ; Industrial Chemistry and Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: The adsorption of p-nitrophenol (PNP) from an NaOH, H3PO4-buffered, aqueous solution on activated carbon was studied at pH 2, 7, and 8.5. Comparative studies were then carried out on ozonized carbon and ozonized PNP solution. In the latter case, PNP adsorption was performed from an ozonized solution, and also after exposing the activated carbon to the ozonized PNP solution for 24 h. At acid pH, PNP adsorption was found to be markedly higher than at neutral and weakly basic pH's. Ozonization of carbon affects the results only at pH 7 and 8.5. Ozonization of PNP led to a small decrease in adsorption, irrespective of the method of contect between carbon and ozonization reaction products. The rate was faster at acid than at basic pH, and the ozonization speeded up the adsorption slightly but only at pH 8.5. Application of a mathematical model indicated that mass transfer in bulk solution controls the rate of adsorption.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/ceat.270150209
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  • 3
    Electronic Resource
    Electronic Resource
    Vibrational Stark effect and vibrational static electric properties of N2O (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 9-15 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The vibrational Stark effect together with nuclear relaxation and vibrational contributions to the static molecular electric properties of the N2O molecule are computed using ab initio molecular orbital thoery. Contributions to the molecular properties are computed by finite-difference techniques involving the energy vs. the uniform electric-field strength. © 1994 John Wiley & Sons, Inc.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520103
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  • 4
    Electronic Resource
    Electronic Resource
    Intrinsic reaction coordinate of perturbed potential energy surfaces: Construction of perturbed energy profiles (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 47 (1993), S. 307-317 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This contribution analyzes the changes in the intrinsic reaction coordinate (IRC) and in the potential energy profiles (PEP) caused by application of a uniform electric field evaluated using standard ab initio MO methods. Two typical organic processes have been studied, namely, the Friedel-Crafts and the Walden inversion reactions, which are modeled by suitable simple systems. The results for the Walden inversion reaction show that the IRC for the field-free and that for perturbed processes are almost coincident; in this case, using the field-free IRC to compute the perturbed energy profile is a very good approximation. On the contrary, for the Friedel-Crafts model reaction, the two IRCs differ slightly, so the energy profiles using the perturbed and the unperturbed IRCs are somewhat different. © 1993 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560470404
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  • 5
    Electronic Resource
    Electronic Resource
    Valence-bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 887-895 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Valence-bond calculations have been carried out on ZnO and HgO using a basis set of Slatertype atomic orbitals and the one- and two-electron integrals as computed in the semiempirical AM1 molecular orbital method. The zero differential overlap approximation has been used to calculate integrals between atomic orbital Slater determinants using the rules for matrix elements between determinants formed by orthogonal orbitals. Diabatic and adiabatic curves have been analyzed for the two systems, and results compared with molecular orbital AM1 results. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440516
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  • 6
    Electronic Resource
    Electronic Resource
    On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density (1994)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 15 (1994), S. 1113-1120 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A set of procedures for rapid calculation of quantum molecular similarities from ab initio wave functions is discussed. In all cases a density fitting is carried out to eliminate the need of calculating costly four-centered integrals. It is proved that this methodology can be applied to large systems to reproduce exact quantum molecular similarity measures at an extremely low computational cost. © 1994 by John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540151007
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  • 7
    Electronic Resource
    Electronic Resource
    Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 170-180 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An ab initio 3-21G study of the direct addition of HF to C2HnF(4-n), with n = 0 to 4, has been performed to investigate the effect of the substituent on the reaction. Geometry optimization of all charge-transfer complexes and transition states has been done. Standard analysis of activation energies of addition reactions, vibrational and thermodynamical analysis, as well as Morokuma energy decomposition, BSSE correction, PMO analysis, and Pauling bond orders were used to explain the results. A subset of the reactions, including that of C2H4 as reference one and the two most favorable cases, was also studied at the MP2/6-31G(d,p)//HF/6-31G(d,p) level. The barriers so obtained are in agreement with the indirectly found from experimental data. It was found that the effect of the substituent is not monotonic for the additions. Decomposition of the interaction energy is shown to be adequate to explain this nonmonotonic behavior. The implications for laser chemistry of the addition of hydrogen halides to fluorosubstituted olefins is briefly discussed.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110203
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  • 8
    Electronic Resource
    Electronic Resource
    Vibrational Stark effect: Theoretical determination through the semiempirical AM1 methodA contribution from the “Grup de Química Quántica de l'institut d'Estudis Catalans” (1992)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 13 (1992), S. 821-829 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The vibrational Stark effect of a series of small molecules has been calculated by means of the semiempirical AM1 method through addition of the electron-field interaction term in the one-electron Hamiltonian. Optimized geometrical parameters along with harmonic frequencies and line intensities are determined for different strengths of the applied uniform electric field. The perturbed spectra are compared with theoretical studies carried out at the ab initio level and with experimental results. The vibrational Stark effect of the retinal molecule is also computed, showing that this kind of study is feasible in systems of biochemical interest. © 1992 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540130705
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  • 9
    Electronic Resource
    Electronic Resource
    Chemical polymerization and Langmuir-Blodgett techniques, 1. The polymerization of a monolayer of 2-pentadecylaniline (1990)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Rapid Communications 11 (1990), S. 409-414 
    Details
    ISSN: 0173-2803
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/marc.1990.030110812
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  • 10
    Electronic Resource
    Electronic Resource
    Volumetric measurements on a liquid-crystalline polysiloxane with phenyl benzoate moiety in the side-group (1992)
    Basel : Wiley-Blackwell
    Die Makromolekulare Chemie, Rapid Communications 13 (1992), S. 243-253 
    Details
    ISSN: 0173-2803
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/marc.1992.030130501
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