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  • Articles  (21)
  • Analytical Chemistry and Spectroscopy  (18)
  • Atomic, Molecular and Optical Physics  (3)
  • 42.75
  • Surface physics, nanoscale physics, low-dimensional systems
  • 2000-2004  (2)
  • 1970-1974  (19)
  • 1915-1919
Collection
  • Articles  (21)
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Topic
  • 1
    Electronic Resource
    Electronic Resource
    Padé approximants to physical properties via inner projections (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 133-134 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070114
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular-orbital calculations on transition metal complexes, charge-transfer spectra and the sequence of metal and ligand orbitals (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 859-880 
    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: An outline is given of a semi-empirical scheme for molecular-orbital calculations on transition-metal complexes according to a revised INDO procedure. To judge the reliability of the results of the calculations, the charge-transfer transitions of a number of complexes have been calculated and compared with experimental data. Both for the excitation energies and for the oscillator strengths the agreement is very satisfactory. With respect to the sequence of occupied metal and ligand orbitals it was found that for closed-shell d6 and d8 systems the molecular orbitals which are mainly composed of metal d orbitals have a lower energy than the orbitals built up from ligand p orbitals. Calculations by the extended Hückel method and other similar schemes give the d orbitals as the highest occupied ones as a result of a bad approximation of the diagonal elements of the Fock matrix. The consequences for the interpretation of photo-electron spectra of transition-metal complexes are discussed.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060506
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  • 3
    Electronic Resource
    Electronic Resource
    Molecular integrals over generalized gaussian basis sets (1974)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 8 (1974), S. 179-191 
    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: A method is given for obtaining the common molecular integrals over generalized gaussian functions: \documentclass{article}\pagestyle{empty}\begin{document}$$ \chi_i = x^{\lambda_i}_i \exp \big\{ - \big(\alpha_i x^2_i + \alpha^{\prime}_i x^{\prime 2}_i + \alpha^{\prime\prime}_i x^{\prime\prime 2}_i\big)\big\} $$\end{document}The present algorithms are expected to be more efficient than those given in earlier work by the same author.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560080205
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  • 4
    Electronic Resource
    Electronic Resource
    Comprehensive Two-Dimensional Gas Chromatography with a Rotating Thermal Desorption Modulator and Independently Temperature-Programmable Columns (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 189-196 
    Details
    ISSN: 0935-6304
    Keywords: Comprehensive two-dimensional gas chromatography ; thermal desorption modulator ; temperature programming ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---In comprehensive two-dimensional gas chromatography, two individual separations are coupled by means of a rotating thermal desorption modulator interface. The injection pulse introduced via the interface onto the second column should be as short as possible. Parameters affecting the modulator operation are studied. In the set-up used in this study, the temperature of the second column can be programmed independently from that of the first column. Optimization of the second-dimension separation to minimize peak broadening and maximize resolution is discussed and an elegant approach to determine second-dimension retention times using a non-constant modulation frequency is demonstrated. The high separation power of the comprehensive system is demonstrated by the analysis of technical and biota samples containing chlorinated biphenyls and toxaphene.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Potential of Flame Ionization Detection Coupled On-Line with Microcolumn Liquid Chromatography Using Aqueous Eluents and an Eluent-Jet Interface (2000)
    Weinheim : Wiley-Blackwell
    Journal of High Resolution Chromatography 23 (2000), S. 309-316 
    Details
    ISSN: 0935-6304
    Keywords: μLC ; FID ; LC-FID ; carbohydrates ; amino acids ; alcohols ; phosphonic acids ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: ---The potential of the on-line coupling of microcolumn liquid chromatography (μLC) using aqueous eluents with a flame ionization detector (FID) was evaluated. An eluent-jet interface was modified to allow the efficient introduction of the eluent into the FID. The potential of the method is demonstrated by the μLC-FID determination of lower alcohols and bis(2-hydroxyethylthio)alkanes on porous and non-porous stationary phases, respectively. Flow injection analysis (FIA)-FID experiments with highly polar, thermolabile, semi-volatile and non-volatile compounds like amino acids, organic acids, alkylphosphonic acids, and carbohydrates showed the developed configuration to be a promising approach for the detection of a wide range of analytes. Compared with a nebulization interface, the eluent-jet interface showed 4-10 times higher peaks for citric acid. Detection limits by FIA for all compounds were in the range of 0.2-5 ng injected. With ribose as test compound, plots of peak height vs. amount injected showed good linearity (r2 〉 0.999) in the range of 75-12,000 μg/mL. The repeatability showed relative standard deviations of less than 5%.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on N,N-dimethylamides - IIIPart II, ref. 1. Amide-rotational barriers of N,N-dimethylbenzamides and -cinnamamides. A comparison of the NMR intensity ratio- and iterative total line shape methodPart of the thesis of K. Spaargaren, Amsterdam 1970. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 605-614 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amide-rotational barriers of a series of para-substituted N,N-dimethylbenzamides and -cinnamamides have been obtained by both the intensity ratio method, according to Rogers and Woodbrey,2 and an iterative total line shape analysis.From a comparison of the results, it is concluded that a discussion of rotational barriers obtained with the intensity ratio method should preferably be based on ΔGTC
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030517
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  • 7
    Electronic Resource
    Electronic Resource
    Spectroscopic studies on N, N-dimethylamides - IVPart III, ref. 1. An NMR total line shape study of substituent effects and medium effects on amide-rotational barriers of N,N-dimethylbenzamides and -cinnamamidesPart of the thesis of K. Spaargaren, Amsterdam 1970. (1971)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 3 (1971), S. 615-625 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Amide-rotational barriers obtained with a total line shape analysis of a series of para-substituted N,N-dimethylbenzamides and -cinnamamides are correlated with the result of an H. M. O. (Ω = 1·4) calculation. There is no difference in the activation parameters at a concentration of 0·25 M and 1 M in CDCI3 as a solvent.Despite the lower solvent polarity of chloroform (ε = 4·7) compared with acetonitrile (ε = 37·5) the rotational barriers in both solvents are about equal, probably due to hydrogen bonding in chloroform.The amide rotation rate appears to be very sensitive to traces of hydrochloric acid in a non-basic solvent like chloroform.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270030518
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  • 8
    Electronic Resource
    Electronic Resource
    The structure of 1,6,6aλ4-trithiapentalene and substituted 1,6,6aλ4-trithiapentalenes studied by means of NMR spectroscopy (1974)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 6 (1974), S. 586-589 
    Details
    ISSN: 0030-4921
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 13C NMR spectra of unsubstituted 1,6,6aλ4-trithiapentalene and a series of methyl and phenyl substituted 1,6,6aλ4-trithiapentalenes have been recorded. The spectra have been assigned by comparison with 1H NMR data based on coupling constants from undecoupled spectra. From the chemical shift of C-3a it is concluded that the double bond character of the C-3a - S-6a is low. The relaxation times for C-2 and C-3 only show small differences; this seems not to be in favour of a fast interconversion between two thiocarbonyl forms. The NMR data obtained seem thus to be in accordance with a bicyclic naphthalene-like structure with ten delocalised π-electrons.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1270061108
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  • 9
    Electronic Resource
    Electronic Resource
    Mass spectrometry of aralkyl compounds with a functional group - VIII: Comparison of the breakdown of 3-phenylnitropropane with that of 3-phenylpropyl nitrite upon electron-impactPart of the thesis of N. M. M. Nibbering. (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 3 (1970), S. 487-506 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Mass spectra of 3-phenylnitropropane and of its analogues, specifically deuterated in the aliphatic chain and in the phenyl ring, show that the molecular ion loses a molecule of water in two different modes, viz. either with both α-hydrogen atoms or with a γ- and an ortho-hydrogen atom. Moreover, a molecule of nitric oxide is eliminated from the molecular ion and the resulting [M - NO]+-ion appears to decompose further in many complicated ways. This loss of nitric oxide does not arise from an isomerization of the nitro group to a nitrite group, because the [M - NO]+-ion of 3-phenylpropyl nitrite breaks down in an altogether different manner than that of 3-phenylnitropropane. This is demonstrated by the spectra of specifically deuterated analogues of 3-phenylpropyl nitrite.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210030407
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  • 10
    Electronic Resource
    Electronic Resource
    Ionisation et Dissociation du 1-Méthylcyclopentène, du Méthylènecyclopentane et de quelques Isomères par impact d'Electrons et de Photons (1970)
    Chichester : Wiley-Blackwell
    Biological Mass Spectrometry 4 (1970), S. 65-80 
    Details
    ISSN: 0030-493X
    Keywords: Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: The mass spectrometric study of 1-methylcyclopentene, methylenecyclopentane, cyclohexene, 1-hexyne and 2-hexyne enabled determination of the ionization potentials of these molecules together with the appearance potentials of their principal fragment ions. The heats of formation of these ions have been calculated and the values are discussed. There is evidence for hydrogen atom rearrangements occurring during the formation of some fragment ions. Adiabatic ionization energies of 1-methylcyclopentene and methylenecyclopentane have been determined by photoionization.
    Notes: L'étude par spectrométrie de masse du 1-méthylcyclopentène, du méthylèncyclopentane, du cyclohexéne, de l'hexyne-1 et de l'hexyne-2 nous a permis de mesurer les potentiels d'ionisation de ces substances ainsi que les potentiels d'apparition de leur principaux ions fragmentaires. Les chaleurs de formation de ces ions ont été calculées et les valeurs trouvées sont discutées. La structure de certains ions fragmentaires implique un réarrangement d'atomes d'hydrogène au moment de leur formation. Les potentiels d'ionisation adiabatiques du 1-méthylcyclopentène et du méthylènecyclopentane ont été déterminés par photoionisation.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/oms.1210040108
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