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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure and the hydrogen-shift isomerization of hydrogen nitryl HNO2 (1994)
    Springer
    Theoretical chemistry accounts 87 (1994), S. 431-439 
    Details
    ISSN: 1432-2234
    Keywords: Hydrogen nitryl (HNO2) ; Nitro compound ; Hydrogen migration ; Isomerization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Electronic structure of hydrogen nitryl HNO2, a yet not identified entity, and the path of its possible isomerization totrans-HONO have been investigated byab initio SCF and MRD-CI computations using the 6-31G** basis set. HNO2 isC 2v -symmetric and its ground state (1 A 1) is less stable thantrans-HONO by 66 kJ/mol (with the SCF vibrational zero-point energy correction). The lowest two excited singlet states (1 A 2 and1 B 1) are nearly degenerate, their vertical excitation energies being predicted to be 4.8 eV. The isomerization path is traced by the CASSCF procedure and the activation barrier height is evaluated by the CI treatment. HNO2 in its ground state isomerizes totrans-HONO by maintaining the planar (C s-symmetric) structure. The activation energy is calculated to be 171 kJ/mol, which is clearly lower than the calculated H-N bond energy (253 kJ/mol). The transition state seems to be more adequately described as an interacting system of proton and the nitrite anion rather than as a pair of two fragment radicals.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01127806
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    Paper (German National Licenses)
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  • 2
    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
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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