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INDO calculations on the [Be 3 O(HCO 2 ) 3 ] + ion configuration
Author(s) -
Sipachev Viktor A.,
Gloriozov Igor' P.
Publication year - 1979
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.1210140109
Subject(s) - planarity testing , beryllium , ion , atomic physics , mass spectrum , planar , chemistry , spectral line , steric effects , linear combination of atomic orbitals , crystallography , computational chemistry , physics , density functional theory , stereochemistry , organic chemistry , astronomy , basis set , computer science , computer graphics (images)
SCF–MO–LCAO–INDO calculations show that the total energy of the [Be 3 O(HCO 2 ) 3 ] + ion, which is the base peak in the mass spectra of the beryllium μ 4 ‐oxoformato complex, depends on the deviation of the ion configuration from planarity. The planar form is shown to have the lowest energy. The results obtained confirm the suggestion that steric interactions are the major factor governing fragmentations of beryllium μ 4 ‐oxocarboxylato complexes under electron impact.