The Mass Spectrometry society of Japan - The 68th Annual Conference on Mass Spectrometry, Japan
Japanese

Abstract

Table of contents

Timetable

Plenary Lectures

Society Featured Lecture

Oral Sessions (Day1, Day2, Day3)

Poster Presentations (Day3)

Workshops

Lunchtime Seminars (Day1, Day2, Day3)

Poster Presentations

Day 3, May 21（Fri.）　　Room P1 (Zoom)

3P-36　　PDF

Formation of Gaseous Ions from Ni(acac)2, Ni(hfac)2, Co(acac)2, and Co(hfac)2 Using EI and ESI Mass Spectrometry III. Density Functional Theoretical Calculations

(1Nara Women's Univ., 2Nara Women's Univ.)
oAya Ichimura1, Takae Takeuchi2

The fragmentation mechanisms of Ni(acac)2, Ni(hfac)2, Co(acac)2, and Co(hfac)2 ions in EI and ESI mass spectra were investigated with Density Functional Theory (DFT). The optimized geometries and energies of all possible ions were calculated at the APFD/6-311++G(d,p) level. [Ni(acac)2]+・ (m/z 256) in EI mass spectra generated the m/z 241 ion via methyl elimination. From the results of CID MS/MS spectra, it was found that the m/z 157 ion was then generated by secondary bond cleavage of the m/z 241 ion ([Ni(acac)2-CH3]+). The results of DFT calculations showed that these reactions were endothermic by 2.6 eV.