Premium
Charge reversal of the conjugate base of formamide
Author(s) -
Kiplinger Jeffrey P.,
Maynard Andrew T.,
Bursey Maurice M.
Publication year - 1987
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.1210220811
Subject(s) - formamide , ion , chemistry , acetamide , ab initio , conjugate , ground state , deuterium , yield (engineering) , ab initio quantum chemistry methods , singlet state , charge (physics) , computational chemistry , molecule , atomic physics , materials science , organic chemistry , excited state , physics , mathematical analysis , mathematics , quantum mechanics , metallurgy
Charge reversal collisional activation mass spectremetry of negative ions has been used in conjunction with positive ion collisional activation to investigate several isomeric [H 2 , C, N, O] + ions. Generation of m / z 44 ions from formamide, acetamide, JV‐methylformamide, acetaldoxime and by charge reversal of the [M–1] − ion formed from formamide yields several different isomeric structures. Charge reversal of the conjugate base of formamide appears to yield a mixture of singlet and triplet H 2 NCO + ions; experiments with deuterium‐labeled compounds have been used to support this. Ab initio molecular orbital calculations indicate that the triplet ion is a stable structure, existing in a potential minimum 390.6 kJ mol −1 above the ground state singlet.