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CNDO/2 calculation on gas‐phase basicity of amines, alcohols and ethers
Author(s) -
FengKui Mo,
ZhiZhong Wang,
YuanSun Jiang
Publication year - 1983
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19830010203
Subject(s) - chemistry , cndo/2 , gas phase , organic chemistry , computational chemistry , molecule
Abstract The gas‐phase basicity of about seventy compounds containing N or O have been calculated by means of the CNDO/2 method. For alkylamines, alcohols, ethers and carbonyl compounds, computational results agree qualitatively with the experimental values. We have also discussed the relationships between gas‐phase basicities and charge distributions and ionization potentials of these molecules.