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Theoretical study of structure and basicity of some alkali metal oxides, hydroxides, and amides
Author(s) -
Burk Peeter,
Koppel Ilmar
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510507
Subject(s) - alkali metal , affinities , chemistry , ab initio , proton , metal , proton affinity , inorganic chemistry , gas phase , computational chemistry , stereochemistry , ion , organic chemistry , physics , protonation , nuclear physics
Ab initio ( TZV *, SBK *, and 3–21 G * or 6–31 G * basis sets) calculations were performed to predict the geometries and gas‐phase proton affinities of Li 2 O, LiOH, LiNH 2 , Na 2 O, NaOH, NaNH 2 , K 2 O, KOH, and KNH 2 . © 1994 John Wiley & Sons, Inc.
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