演題概要

基盤セッション

第2日　5月16日（火）　10:27～10:45　B会場（会議室1202）

2B-O-1027　　PDF

高精度 MS データと DFT 計算に基づいた相補 McLafferty 転移の分子内電荷分配機構

(¹横市大・ ²日本電子・ ³東北大院理)
^o高山光男¹・ 生方正章²・ 大下慶次郎³・ 長友健治²・ 美齊津文典³

The mechanism of intramolecular charge-splitting (charge-retention and -migration) occurring from McLafferty rearrangement of the molecular ion M.+ of methyl valerate was examined by high-accurate EIMS and DFT calculations. The charge and spin distributions of the stable and unstable intermediates of the enol-type molecular ion showed the presence of two different fragment ions which are produced by charge-splitting.