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Theory analysis of mass spectra of long‐chain isocyanates
Author(s) -
Liu Dongliang,
Hao Ce,
Zhang Hua,
Qiao Weihong,
Li Zongshi,
Yu Guanghui,
Yan Kelu,
Guo Yuliang,
Cheng Lvbo
Publication year - 2008
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.3598
Subject(s) - chemistry , isocyanate , mass spectrum , fragmentation (computing) , mass spectrometry , electron ionization , ion , ring (chemistry) , base (topology) , polymer chemistry , analytical chemistry (journal) , computational chemistry , organic chemistry , ionization , polyurethane , chromatography , mathematical analysis , mathematics , computer science , operating system
Abstract Electron impact mass spectra of four long‐chain isocyanates, lauryl isocyanate, tetradecyl isocyanate, hexadecyl isocyanate and octadecyl isocyanate, were obtained with a GCT high‐resolution time‐of‐flight mass spectrometer. The four isocyanates studied gave a common base peak of m/z 99, which suggested the formation of a stable six‐membered ring structure to decentralize the positive charge. Quantum‐mechanical energy calculation justified that the six‐membered ring base peak had the lowest energy. The positive charge assigned during the fragmentation of the radical cation, and the relative intensity of the fragment ion peaks, were explained by quantum‐mechanical calculations as well. Copyright © 2008 John Wiley & Sons, Ltd.

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