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  • 1
    Electronic Resource
    Electronic Resource
    Nonempirical calculations of NQR spectrum parameters of azetidine (1996)
    Springer
    Russian chemical bulletin 45 (1996), S. 2737-2740 
    Details
    ISSN: 1573-9171
    Keywords: NQR ; electric field gradient ; ab initio calculations ; LMO approach ; geometry optimization
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The components of the14N electric field gradient (EFG) tensor, the corresponding nuclear quadrupole coupling constant (NQCC) χ, and the asymmetry parameter η of azetidine were calculated using the restricted Hartree-Foek-Roothaan method, The geometry of azetidine was optimized with the 4–31G basis set, and the values of the ring puckering angle (θ) and the angle between the N-H bond and the CNC plane (β) were refined with the 6–31G* basis set. The effect of choice of geometry on calculated NQR parameters was studied. To clarify the origin of EFG at the nitrogen atom nucleus, the contributions from individual bond orbitals and lone electron pairs to the EFG tensor componentseq ii were calculated in the framework of the LMO approach. It was demonstrated that the 4-31G + 6–31G*//6–31G* level calculations give NQCC and η values of azetidine that are in good agreement with the results of MW spectroscopy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01430632
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  • 2
    Electronic Resource
    Electronic Resource
    The Townes and Dailey approach to the interpretation of NQR parameters in the light of non-empirical calculations. Three-membered rings (1995)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 33 (1995), S. 761-766 
    Details
    ISSN: 0749-1581
    Keywords: non-empirical calculations ; NQR parameters ; Townes and Dailey theory ; three-membered rings ; LMO approach ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The nuclear and electronic contributions to the EFG tensor components eqii at 14N, 17O, 33S and 35Cl nuclei in aziridine, methylaziridine, chloroaziridine, oxirane and thiirane were determined. The nuclear contributions were calculated within classical representations, while electronic contributions were calculated non-empirically using a 6-31G* basis set within the framework of the LMO approach. On the basis of the analysis of the contributions to the EFG tensor components from definite bond and lone-pair orbitals, the main concepts of the Townes and Dailey approach were tested.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260331002
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