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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Inorganic chemistry 29 (1990), S. 289-294 
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Advanced Materials for Optics and Electronics 6 (1996), S. 307-311 
    ISSN: 1057-9257
    Keywords: quantum chemical semiempirical calculations ; m-nitrophenol ; polymorphic forms ; hyperpolarisabilities ; electron affinities ; electronic transitions ; spin densities ; hydrogen bonding ; proton transfer ; paramagnetic species ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Electrical Engineering, Measurement and Control Technology , Physics
    Notes: Energy differences between m-nitrophenol (mNP) molecules in the gas phase and in two crystalline polymorphic forms - the optically non-linear orthorhombic and the centro-symmetric monoclinic form - have been found by the semiempirical all-valence modified INDO method. The calculations were performed for neutral molecules and for possible ions as well as for deprotonated molecules in the three phases. The values obtained for electron affinities, hyperpolarisabilities, electronic transition energies and spin desities on atoms in open-shell structures indicate that paramagnetic species are most favoured in the orthorhombic polymorph. This tendency corroborates our ESR results on the generation of unpaired spins by near-infrared excitation.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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