A theoretical investigation on the systems C2H5O+ and C2H5S+

Hans Lischka; Hans Joachim Köhler

doi:10.1016/0009-2614(79)87029-3

A theoretical investigation on the systems C₂H₅O⁺ and C₂H₅S⁺

Hans Lischka, Hans Joachim Köhler

Chemistry and Biochemistry

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Abstract

Ab initio SCF and CEPA PNO calculations and semi-empirical MINDO/3 and MNDO calculations have been performed for several structures of the systems C₂H₅O⁺ and C₂H₅S⁺. Stability differences and proton affinities of oxirane and thiirane have been computed and compared with experiment.

Original language	English
Pages (from-to)	326-331
Number of pages	6
Journal	Chemical Physics Letters
Volume	63
Issue number	2
DOIs	https://doi.org/10.1016/0009-2614(79)87029-3
State	Published - May 15 1979

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title = "A theoretical investigation on the systems C2H5O+ and C2H5S+",

abstract = "Ab initio SCF and CEPA PNO calculations and semi-empirical MINDO/3 and MNDO calculations have been performed for several structures of the systems C2H5O+ and C2H5S+. Stability differences and proton affinities of oxirane and thiirane have been computed and compared with experiment.",

author = "Hans Lischka and K{\"o}hler, {Hans Joachim}",

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Y1 - 1979/5/15

N2 - Ab initio SCF and CEPA PNO calculations and semi-empirical MINDO/3 and MNDO calculations have been performed for several structures of the systems C2H5O+ and C2H5S+. Stability differences and proton affinities of oxirane and thiirane have been computed and compared with experiment.

AB - Ab initio SCF and CEPA PNO calculations and semi-empirical MINDO/3 and MNDO calculations have been performed for several structures of the systems C2H5O+ and C2H5S+. Stability differences and proton affinities of oxirane and thiirane have been computed and compared with experiment.

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U2 - 10.1016/0009-2614(79)87029-3

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JO - Chemical Physics Letters

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A theoretical investigation on the systems C₂H₅O⁺ and C₂H₅S⁺

Abstract

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