Structure and Reactivity of Protonated α,α,α-Trifluorotoluene in the Gas Phase. A Combined FT-ICR, Radiolytic, and ab Initio MO Study

1996 ◽  
Vol 100 (51) ◽  
pp. 19859-19863 ◽  
Author(s):  
Massimiliano Aschi ◽  
Barbara Chiavarino ◽  
Maria Elisa Crestoni ◽  
Simonetta Fornarini
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Mo ◽  
Ft Icr

GAS-PHASE REACTIONS OF V+ AND VO+ WITH METHANOL

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2693-2698 ◽  
Author(s):  
YALI CAO ◽  
XIANG ZHAO ◽  
ZICHAO TANG ◽  
BIN XIN ◽  
SHAOXIANG XIONG
Keyword(s):  
Reaction Time ◽  
Dft Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Reaction Mechanisms ◽  
Ab Initio Calculation ◽  
Gas Phase Reactions ◽  
Geometrical Structures ◽  
Reaction Processes ◽  
Ft Icr

The reactions of V + and VO + with methanol have been investigated experimentally by FT-ICR mass spectrometer and theoretically by ab initio calculation. Both V + and VO + exhibit impressive reactivity with methanol. The products distribution of different reaction time indicate that in whole reaction processes methanol is adsorbed one by one, and no more than four methanol molecules can be solved in the first shell of central ion V +. The reaction mechanisms have been proposed, and the possible geometrical structures of products are also analyzed by DFT calculations.

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