The  ortho  effect in mass spectra. Insight into the tightening of activated complexes for the loss of ketene from phenyl acetates and ethylene from phenetoles from INDO molecular orbital calculations | Zendy

Parker Carol E. | Zendy; Hass J. Ronald | Zendy; Bursey Maurice M. | Zendy; Pedersen Lee G. | Zendy

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The ortho effect in mass spectra. Insight into the tightening of activated complexes for the loss of ketene from phenyl acetates and ethylene from phenetoles from INDO molecular orbital calculations

Author(s) -

Parker Carol E.,

Hass J. Ronald,

Bursey Maurice M.,

Pedersen Lee G.

Publication year - 1973

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.1210071008

Subject(s) - ketene , chemistry , ethylene , halogen , ring (chemistry) , mass spectrum , ion , molecular orbital , medicinal chemistry , computational chemistry , photochemistry , crystallography , molecule , organic chemistry , catalysis , alkyl

INDO Molecular orbital calculations of the energetically most favourable conformation of the molecular ions of phenyl acetate and its o ‐fluoro‐ and o ‐chloro‐analogs indicate bond formation between carbonyl oxygen and ortho halogen. For the molecular ions of phenetole and its o ‐fluoro and o ‐chloro‐analogs, no ring formation is observed. These results are in accord with the frequency factor changes found for the ortho substitution in these systems by halogens.

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