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  • Isometric group of glycol  (2)
  • ab initio calculations  (1)
  • 1
    Electronic Resource
    Electronic Resource
    An ab initio CI study of the ground and excited states of p-quinodimethane (1984)
    Springer
    Theoretical chemistry accounts 66 (1984), S. 111-120 
    Details
    ISSN: 1432-2234
    Keywords: p-xylylene ; ab initio calculations ; ionization potentials ; excited states
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Configuration interaction (CI) studies of the ground, electronically excited singlet and triplet states and of the ionized states (cations) are reported for p- quinodimethane (p-xylylene). The calculated ionization potentials are compared with the experimental photoelectron spectrum for the low-energy ionization region. The two high-energy low-intensity flanks of the second and third band observed in the photoelectron spectrum are assigned to be due to the two non-Koopmans' cation states, ascribing to shake-up ionizations. The calculated singlet-singlet and singlet-triplet excitation energies are compared with previous semiempirical MO results and experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00551112
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Conformation of ethylene glycol: Isometric group,ab initio study of internal H bonding and ir-matrix spectra of the species CH2OHCH2OH, CD2OHCD2OH and CH2ODCH2OD (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 277-292 
    Details
    ISSN: 1432-2234
    Keywords: Ethylene glycol ; conformation of ∼ ; bonding ; Isometric group of glycol
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The isometric group of a semirigid model of the ethylene glycol molecule with 3 internal degrees of freedom is derived. Results of extensiveab initio computation of the electronic potential function with a Gaussian lobe basis set are presented from which two differentr e conformations are predicted. Both feature one single internal H bond in which one of the lone electron pairs of the acceptor O atom is involved. Symmetry sets of isometricr e-conformations and of transition points of the potential function are discussed. Infrared matrix spectra of glycol and 2 deuterated modifications are presented and discussed on the basis of two internally bonded conformations predicted byab initio calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553753
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Conformation of ethylene glycol: Isometric group,ab initio study of internal H bonding and ir-matrix spectra of the species CH2OHCH2OH, CD2OHCD2OH and CH2ODCH2OD (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 277-292 
    Details
    ISSN: 1432-2234
    Keywords: Ethylene glycol ; conformation of ∼ ; bonding ; Isometric group of glycol
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The isometric group of a semirigid model of the ethylene glycol molecule with 3 internal degrees of freedom is derived. Results of extensiveab initio computation of the electronic potential function with a Gaussian lobe basis set are presented from which two differentr e conformations are predicted. Both feature one single internal H bond in which one of the lone electron pairs of the acceptor O atom is involved. Symmetry sets of isometricr e-conformations and of transition points of the potential function are discussed. Infrared matrix spectra of glycol and 2 deuterated modifications are presented and discussed on the basis of two internally bonded conformations predicted byab initio calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399015
    Location Call Number Limitation Availability
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    Paper (German National Licenses)
    Fulltext
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