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Dissociation of Singly and Multiply Charged Nitromethane Cations: Femtosecond Laser Mass Spectrometry and Theoretical Modeling.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-08-25 , DOI: 10.1021/acs.jpca.0c06545 Gennady L Gutsev 1 , Shane L McPherson 2 , Hugo A López Peña 2 , Derrick Ampadu Boateng 2 , Lavrenty G Gutsev 3, 4 , B Ramu Ramachandran 3 , Katharine Moore Tibbetts 2
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-08-25 , DOI: 10.1021/acs.jpca.0c06545 Gennady L Gutsev 1 , Shane L McPherson 2 , Hugo A López Peña 2 , Derrick Ampadu Boateng 2 , Lavrenty G Gutsev 3, 4 , B Ramu Ramachandran 3 , Katharine Moore Tibbetts 2
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Dissociation pathways of singly- and multiply charged gas-phase nitromethane cations were investigated with strong-field laser photoionization mass spectrometry and density functional theory computations. There are multiple isomers of the singly charged nitromethane radical cation, several of which can be accessed by rearrangement of the parent CH3–NO2 structure with low energy barriers. While direct cleavage of the C–N bond from the parent nitromethane cation produces NO2+ and CH3+, rearrangement prior to dissociation accounts for fragmentation products including NO+, CH2OH+, and CH2NO+. Extensive Coulomb explosion in fragment ions observed at high laser intensity indicates that rapid dissociation of multiply charged nitromethane cations produces additional species such as CH2+, H+, and NO22+. On the basis of analysis of Coulomb explosion in the mass spectral signals and pathway calculations, sufficiently intense laser fields can remove four or more electrons from nitromethane.
中文翻译：
单电荷和多电荷硝基甲烷阳离子的解离：飞秒激光质谱和理论建模。
利用强场激光光电离质谱和密度泛函理论计算研究了单电荷和多电荷气相硝基甲烷阳离子的离解途径。单电荷的硝基甲烷自由基阳离子有多种异构体，其中一些可以通过低能垒重排母体CH 3 -NO 2结构来获得。虽然直接从母体硝基甲烷阳离子上裂解C–N键会产生NO 2 +和CH 3 +，但解离前的重排会造成碎片产物，包括NO +，CH 2 OH +和CH 2 NO +。在高激光强度下观察到的碎片离子中发生的大量库仑爆炸表明，带多个电荷的硝基甲烷阳离子的快速离解会产生其他物种，例如CH 2 +，H +和NO 2 2+。根据质谱信号中库仑爆炸的分析和路径计算，足够强的激光场可以从硝基甲烷中除去四个或多个电子。
更新日期：2020-09-18
中文翻译：
单电荷和多电荷硝基甲烷阳离子的解离：飞秒激光质谱和理论建模。
利用强场激光光电离质谱和密度泛函理论计算研究了单电荷和多电荷气相硝基甲烷阳离子的离解途径。单电荷的硝基甲烷自由基阳离子有多种异构体，其中一些可以通过低能垒重排母体CH 3 -NO 2结构来获得。虽然直接从母体硝基甲烷阳离子上裂解C–N键会产生NO 2 +和CH 3 +，但解离前的重排会造成碎片产物，包括NO +，CH 2 OH +和CH 2 NO +。在高激光强度下观察到的碎片离子中发生的大量库仑爆炸表明，带多个电荷的硝基甲烷阳离子的快速离解会产生其他物种，例如CH 2 +，H +和NO 2 2+。根据质谱信号中库仑爆炸的分析和路径计算，足够强的激光场可以从硝基甲烷中除去四个或多个电子。
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