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- W1999202008 abstract "The complexes of acetonitrile with lithium and sodium cations have been investigated at different levels of ab initio MO theory. The structures of the complexes studied were SCF-optimized at STO-3G, 6-31G and 6-31G∗∗ levels. The binding energy for the donor-acceptor bonded complexes has been estimated, taking into account the basis set superposition error (BSSE) correction, zero-point vibrations and the MP2 correlation contribution to the binding energy at different levels of ab initio MO theory. The nature of the donor-acceptor bond between acetonitrile molecule and metal cation has been studied." @default.
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- W1999202008 date "1995-05-01" @default.
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- W1999202008 title "Ab initio study of acetonitrile coordinated with metal cations" @default.
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- W1999202008 doi "https://doi.org/10.1016/0166-1280(94)03973-o" @default.
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