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  • 1
    Electronic Resource
    Electronic Resource
    An intermolecular perturbation approach to hydrogen bondings in systems in the ground and excited electronic states (1974)
    Springer
    Theoretical chemistry accounts 35 (1974), S. 217-230 
    Details
    ISSN: 1432-2234
    Keywords: Intermolecular perturbation ; Hydrogen bond ; Energy partitioning ; Spectral shifts
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The intermolecular interaction energy for binary systems in the ground and excited electronic states was partitioned into the Coulomb, exchange-repulsion, induction, dispersion and charge-transfer interaction terms by the perturbation expansion method. The various interaction terms were evaluated for the hydrogen bondings in (HF)2, (H2O)2, (CH3OH)2, (RCOOH)2, and HF·H2O in various geometrical configurations. It has been found that the Coulombic interaction plays a dominant role in the stability of these hydrogen bonded systems. The method was further applied to the HCOOH·H2O codimer in both the ground and excited singlet electronic states. The results were in accord with the well-known water solvent effects on the shifts of absorption spectral bands.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00546906
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure and the unimolecular reactions of imine peroixde HNOO (1992)
    Springer
    Theoretical chemistry accounts 82 (1992), S. 299-308 
    Details
    ISSN: 1432-2234
    Keywords: Imine peroxide (HNOO) ; Diradicaloid ; Diradicals ; 1,3-Hydrogen migration ; Hydroperoxynitrene (NOOH)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Electronic structure and possible unimolecular reaction paths of a linear four-atom molecule HNOO to be formed by the addition of NH(3Σ−) toward O2(3Σ g − ) are investigated by the SCF and MRD-CI calculations employing the 6–31G** basis functions. HNOO in its ground state (1 A′) is an ozone-like diradicaloid, whose N–O binding energy is only 27 kJ/mol. Geometries and excitation energies of various diradical (excited) states, both singlet and triplet, are examined. The isomerization paths of the ground-state HNOO(1 A′) are traced by a multi-configuration (MC) SCF procedure and the activation barrier heights evaluated by the CI treatment. It has proved that energetically the most favorable is the 1,3-hydrogen migration to give hydroperoxynitrene NOOH(1 A′) with the barrier height of 62 kJ/mol. The nitrene should be extremely unstable; it is liable to be decomposed to NO + OH with virtually no activation barrier.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113260
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    Paper (German National Licenses)
    Fulltext
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