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  • Cu(II) complexes  (1)
  • Tautomerism  (1)
  • pyrazolones  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Tautomerism of rhodanine (1994)
    Springer
    Structural chemistry 5 (1994), S. 225-231 
    Details
    ISSN: 1572-9001
    Schlagwort(e): Tautomerism ; rhodanine ; IR spectra ; ab initio calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Semiempirical (MINDO/3, AM1, PM3, MNDO) and ab initio (4-31G and 4-3IG + dAO/S basis sets) calculations on the relative stabilities and structures of the five potential tautomeric forms of rhodanine are reported. It is shown that all methods (excepting PM3) predict as most stable 2-thioxo-4-thiazolidinone. These results correspond to the known experimental data. The infrared spectrum of rhodanine was recorded for the region 4000-150 cm−1, and the characteristic bands were compared with AM1 and 4-31G + dAO/S calculated frequencies. The transition states between five pairs of all possible tautomeric forms of the rhodanine were found by the AM1 method.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02275495
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  • 2
    Digitale Medien
    Digitale Medien
    Copper(II) Complexes of Spirohydantoins. Synthesis, Quantum-Chemical, and Spectroscopic Study (1999)
    Springer
    Structural chemistry 10 (1999), S. 381-385 
    Details
    ISSN: 1572-9001
    Schlagwort(e): Hydantoins ; Cu(II) complexes ; IR ; EPR ; ab initio MO calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A series of new Cu(II) complexes with important physiologically active cycloalkane-5-spirohydantoines are synthesized reacting as a result of CuCl2 · 2H2O interaction with the ligands in alkaline water medium. Their structures were studied using spectroscopic (IR and EPR) methods. For comparison, ab initio calculations of the structure and IR spectra of the corresponding Cu(II) complexes were also performed. It was proven that with cyclopentane-5-spirohydantoins, distorted (flattened) tetrahedral structure is realized Cu(L−H)2(H2O)2, while with the higher cycloalkane-5-spirohydantoins linear Cu(II) complexes of the type CuL−H(OH) are formed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1022047628765
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  • 3
    Digitale Medien
    Digitale Medien
    Electronic structure and polarizabilities of some heterocycles: I. Hydroxypyrazoles and related systems (1995)
    Springer
    Molecular engineering 5 (1995), S. 347-361 
    Details
    ISSN: 1572-8951
    Schlagwort(e): Polarizabilities ; pyrazolones ; hydroxypyrazoles ; tautomerism ; electronic structure ; excited states ; nonlinear optics
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The (hyper)polarizabilities of different tautomer forms of hydroxypyrazoles and pyrazolones have been calculated by the finite-field procedure in the MNDO approximation and the sum of states formalism in the PPP approximation, with all singly- and doubly-excited electronic configurations in the CI method. It was shown that while in the ground electronic state the values of the (hyper) polarizabilities are not essentially different, in the first excited singlet Franck-Condon state an increase of the molecular polarizabilities of some tautomers is observed. This increase is attributed to a specific change in the electronic structure of the excited state, demonstrated by the localization of the electronic transition in the different pyrazolone tautomers. The electron-donor capabilities of phenyl-substituted hydroxypyrazoles and pyrazolones are discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01004016
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