کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418733 1506968 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Can the CH2BH2 and CH3BH radicals, cations and anions be observed by experiment?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Can the CH2BH2 and CH3BH radicals, cations and anions be observed by experiment?
چکیده انگلیسی
The structure, thermochemistry, isomerization and dissociation of the CH2BH2 and CH3BH radicals, cations and anions have been explored with a wide range of ab initio levels of computational theory and their formation has been probed by tandem mass spectrometry and RRKM kinetic theory. Calculations predict that CH2BH2⌉+ is not an equilibrium structure on the potential energy surface. The CH3BH⌉+ was characterized by its collision-induced dissociation mass spectrum and neutralization-reionization (NR) mass spectrometry was used to generate the CH3BH⌉
- radical. While both CH2BH2⌉
- and CH3BH⌉
- are stable with respect to isomerization and dissociation, a relatively low barrier to the 1,2-hydrogen shift means that pure CH3BH⌉
- can only be made cold, and so the above NR experiment likely produces a mixture of neutrals, of which only CH3BH⌉
- can be reionized. Vertical electron attachment to CH3BH⌉
- is endothermic which means the CH3BH⌉- anion is unlikely to be made from the cation or radical. In addition, the anion lies in a shallow well of only 48 kJ mol−1 and will undergo fast isomerization to CH2BH2⌉- below the dissociation limit.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1–3, 1 June 2007, Pages 303-312
نویسندگان
, ,