On the formation of protonated acetic acid from ionized  n ‐alkanoic acids in the gas phase | Zendy

Halim Herman | Zendy; Schwarz Helmut | Zendy; Terlouw John K. | Zendy; Levsen Karsten | Zendy

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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.

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