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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular orbital study of the hydrogen-bonded pyrrole⃛acetonitrile complex (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 89-99 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The total dipole moments, molecular energies, and π-electron densities for the linear and orthogonal pyrrole⃛acetonitrile hydrogen-bonded complexes were studied in the ab initio valence bond framework using the minimal STO-3G basis set. That the orthogonal conformation, although slightly less stable than the other, is predominant as observed in carbon tetrachloride, can be explained by its relatively high symmetry number.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180115
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