Mass spectrometric and theoretical studies on the fragmentation mechanism of protonated molecules and molecular radical cations of organometallic compounds with SiC, SiSi, GeC and GeGe bonds | Zendy

Takeuchi Takae | Zendy; Shirai Yuko | Zendy; Matsumura Yuriko | Zendy; Iwai Kaoru | Zendy; Matsutani Takaomi | Zendy; Oshita Joji | Zendy; Naka Akinobu | Zendy

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Mass spectrometric and theoretical studies on the fragmentation mechanism of protonated molecules and molecular radical cations of organometallic compounds with SiC, SiSi, GeC and GeGe bonds

Author(s) -

Takeuchi Takae,

Shirai Yuko,

Matsumura Yuriko,

Iwai Kaoru,

Matsutani Takaomi,

Oshita Joji,

Naka Akinobu

Publication year - 2006

Publication title -

surface and interface analysis

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.52

H-Index - 90

eISSN - 1096-9918

pISSN - 0142-2421

DOI - 10.1002/sia.2421

Subject(s) - chemistry , protonation , dissociation (chemistry) , fragmentation (computing) , molecule , ab initio , ion , mass spectrometry , ab initio quantum chemistry methods , mass spectrum , ionization , computational chemistry , ionization energy , collision induced dissociation , proton affinity , bond dissociation energy , chemical ionization , crystallography , tandem mass spectrometry , organic chemistry , chromatography , computer science , operating system

Protonated hexamethyldigermane [HMDG]H + and protonated hexamethyldisilane [HMDS]H + were generated in the gas phase by nanoelectrospray ionization (nano‐ESI) and atmospheric pressure chemical ionization (APCI). The fragmentation mechanisms of [HMDG]H + and [HMDS]H + were investigated by analyzing the collision‐induced dissociation (CID). In CID spectra of [HMDG]H + , the fragment ions due to a CH 4 elimination from the protonated hexamethyldigermane were observed. The potential energy curves were calculated using the ab initio method (B3LYP/6–31G(2df,p)). The calculated optimal geometries of [HMDG]H + and [HMDS]H + were the proton‐bound structures and the ion‐neutral complexes. The results of ab initio calculations showed that C 2 H 4 elimination occurred more easily than C 2 H 6 elimination in both (CH 3 ) 3 Ge + and (CH 3 ) 3 Si + . This was consistent with the experimental results of the CID spectrum of (CH 3 ) 3 Si + . Copyright © 2006 John Wiley & Sons, Ltd.

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