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On the formation of protonated acetic acid from ionized n ‐alkanoic acids in the gas phase
Author(s) -
Halim Herman,
Schwarz Helmut,
Terlouw John K.,
Levsen Karsten
Publication year - 1983
Publication title -
organic mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0030-493X
DOI - 10.1002/oms.1210180403
Subject(s) - mndo , protonation , chemistry , acetic acid , ion , molecular orbital , metastability , gas phase , mass spectrometry , hexanoic acid , medicinal chemistry , computational chemistry , molecule , organic chemistry , chromatography
By means of collisional activation mass spectrometry and semi‐empirical molecular orbital calculations (MNDO) it is shown that the [C 2 H 5 O 2 ] + ions from metastable molecular ions of n ‐pentanoic and hexanoic acid have the structure of carbonyl protonated acetic acid [CH 3 C(OH) 2 ] + . The MNDO calculated geometries of this ion and some other isomeric forms are given together with the Δ H f 0 values.