Analysis of Xanthate Derivatives by Vacuum Ultraviolet Laser-Time-of-Flight Mass Spectrometry

1998 ◽  
Vol 70 (21) ◽  
pp. 4534-4539 ◽  
Author(s):  
Y. J. Shi ◽  
X. K. Hu ◽  
D. M. Mao ◽  
S. S. Dimov ◽  
R. H. Lipson
Keyword(s):  
Mass Spectrometry ◽  
Vacuum Ultraviolet ◽  
Time Of Flight ◽  
Ultraviolet Laser ◽  
Flight Mass Spectrometry ◽  
Vacuum Ultraviolet Laser

scholarly journals Geometries and energetics of methanol–ethanol clusters: a VUV laser/time-of-flight mass spectrometry and density functional theory study

2007 ◽  
Vol 85 (10) ◽  
pp. 843-852 ◽  
Author(s):  
Y Liu ◽  
S Consta ◽  
F Ogeer ◽  
Y J Shi ◽  
R H Lipson
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Density Functional ◽  
Vacuum Ultraviolet ◽  
Single Photon ◽  
Cluster Formation ◽  
Time Of Flight ◽  
Cluster Ions ◽  
Flight Mass Spectrometry ◽  
Hydrogen Bonded

Hydrogen-bonded clusters, formed above liquid methanol (Me) and ethanol (Et) mixtures of various compositions, were entrained in a supersonic jet and probed using 118 nm vacuum ultraviolet (VUV) laser single-photon ionization/time-of-flight mass spectrometry. The spectra are dominated by protonated cluster ions, formed by ionizing hydrogen-bonded MemEtn neutrals, m = 0–4, n = 0–3, and m + n = 2–5. The structures and energetics of the neutral and ionic species were investigated using both the all-atom optimized potential for liquid state, OPLS-AA, and the density functional (DFT) calculations. The energetic factors affecting the observed cluster distributions were examined. Calculations indicate that the large change in binding energy going from trimer to tetramer can be attributed more to pair-wise interactions than to cooperativity effects.Key words: alcohol clusters, cluster formation, DFT calculations, mass spectrometry, vacuum ultraviolet laser.

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