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  • 1
    Electronic Resource
    Electronic Resource
    Quantum chemical calculations of molecular energies in crystals of two polymorphs of m-nitrophenol with respect to ESR experiment (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Advanced Materials for Optics and Electronics 6 (1996), S. 307-311 
    Details
    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
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Boron-nitrogen compounds. 80. The Electronic Structure of 1,8,10,9-Triazaboradecalin (1979)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 451 (1979), S. 115-122 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Bor-Stickstoff-Verbindungen. 80. Die elektronische Struktur von 1,8,10,9-TriazaboradekalinDas Elektronenspektrum von 1,8,10,9-Triazaboradekalin wurde aufgenommen, und weitere Moleküleigenschaften wurden experimentell bestimmt. Die Befunde stehen in gutem Einklang mit den Ergebnissen einer modifizierten INDO-Berechnung.
    Notes: The electronic spectrum of 1,8,10,9-triazaboradecalin has been recorded and some additional molecular properties have been determined experimentally. The data compare favorably with results obtained by a modified INDO calculation.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19794510117
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Boron-Nitrogen Compounds 83 [1]. Experimental and Theoretical Studies on Monomeric Iminoboranes (1980)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 468 (1980), S. 44-54 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Bor-Stickstoff-Verbindungen. 83. Experimentelle und theoretische Untersuchungen an monomeren IminoboranenKernmagnetische Resonanzdaten und schwingungsspektroskopische Untersuchungen stehen im Einklang mit einer linearen Anordnung der C=N—B-Gruppierung in monomeren Iminoboranen des Typs R2C=N—BR2′. Die allenartige Konformation bringt aber keine Verstärkung der N—B-Bindung durch Wechselwirkung mit der vicinalen C=N—B-Bindung mit sich. Ist R′ ein Kohlenwasserstoffrest, so ist die Natur der N—B-Bindung entsprechend der von Monoaminoboranen R2N—BR2′. So kann auch das (CF3)2C=N—B[N(CH3)2]2 als Trisaminoboran betrachtet werden. Die starre Anordnung der C=N—BN2-Gruppierung führt zur Farbe letzterer Verbindung, deren elektronische Struktur untersucht wurde; experimentelle und theoretische Ergebnisse stimmen hierbei gut überein.
    Notes: Nuclear magnetic resonance and vibrational spectroscopic data support the existence of liner C=N—B skeleton in monomeric iminoboranes of the type R2C=N—BR2′. This allene-like arrangement of the central moiety of the compounds does not seem to enhance the N—B bond strength by interaction of this bond with the vicinal C=N bond. Rather, in the case of R′ being a hydrocarbon group, the nature of the N—B bond is similar to that found in (monoamino) diorganyl-boranes, R2N—Br2′. Similarly, (CF3)2C=N—B[N(CH3)2]2 may ve viewed as a trisaminoborane. However, the rigid C=N—BN2 unit makes this compound colored and the electronic structure of the species was studied; theoretical and experimental data are in good agreement.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19804680107
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    Paper (German National Licenses)
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