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The structure and acid–base properties of methyl and silyl amines and phosphines: An ab‐initio SCF study
Author(s) -
Glidewell Chistopher,
Thomson Colin
Publication year - 1982
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540030407
Subject(s) - silylation , chemistry , ab initio , computational chemistry , basis set , molecule , gaussian orbital , ab initio quantum chemistry methods , ion , base (topology) , organic chemistry , density functional theory , mathematics , catalysis , mathematical analysis
The structures of the methyl and silyl amines and phosphines and their ions have been calculated using ab ‐ initio SCF theory and the 3‐21 G basis set. The computed structures give excellent agreement with the available experiment data without the inclusion of d functions, with the exception of (SiH 3 ) 2 N– and the isoelectronic molecules (SiH 3 ) 2 O and (SiH 3 ) 2 C 2− where d functions are essential. The observed trends in computed basicities and acidities are reproduced by the calculations.