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Molecular-orbital treatment of complex cations of magnesium and beryllium with acetonitrile (1980)

Morton-Blake, D. A. ; Russell, N. R.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 18 (1980), S. 1405-1413

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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: Semiempirical MO calculations of the self-consistent charge and configuration (SCCC) method are reported for the acetonitrile-metal solvated species (CH3CN)xMn+, where M = Be2+ and Mg2+. Comparison of the delocalization energies for various chemical structures x = 1, 2, 3, 4, 6 leads to an expectation of a tetrahedral structure for the Be2+ species and an octahedral structure for the Mg2+ species. The electronic nature of the donor-acceptor interaction is also discussed.

Additional Material: 8 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560180606

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