Are the elusive ions mercaptomethyl(-CH2SH), hydroxymethyl(-CH2OH), and aminomethyl(-CH2NH2) detectable in the gas phase? A joint ab initio/experimental approach

1989 ◽  
Vol 111 (21) ◽  
pp. 8112-8115 ◽  
Author(s):  
Kevin M. Downard ◽  
John C. Sheldon ◽  
John H. Bowie ◽  
David E. Lewis ◽  
Roger N. Hayes
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Experimental Approach

ChemInform Abstract: Are the Elusive Ions -CH2SH, -CH2OH, and -CH2NH2 Detectable in the Gas Phase? A Joint ab initio/Experimental Approach.

ChemInform ◽  
1990 ◽  
Vol 21 (5) ◽  
Author(s):  
K. M. DOWNARD ◽  
J. C. SHELDON ◽  
J. H. BOWIE ◽  
D. E. LEWIS ◽  
R. N. HAYES
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Experimental Approach

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectroscopy and ab Initio Molecular Orbital Calculations

1981 ◽  
Vol 36 (11) ◽  
pp. 1246-1252 ◽  
Author(s):  
Michael H. Palmer ◽  
Isobel Simpson ◽  
J. Ross Wheeler
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Photoelectron Spectroscopy ◽  
Relative Stability ◽  
Photoelectron Spectra ◽  
Equilibrium Geometry ◽  
Molecular Orbital Calculations ◽  
Methyl Derivatives

The photoelectron spectra of the tautomeric 1,2,3,- and 1,2,4-triazole and 1,2,3,4-tetrazole systems have been compared with the corresponding N-methyl derivatives. The dominant tautomers in the gas phase have been identified as 2 H-1,2,3-triazole, 1 H-1,2,4-triazole and 2H-tetrazole.Full optimisation of the equilibrium geometry by ab initio molecular orbital methods leads to the same conclusions, for relative stability of the tautomers in each of the triazoles, but the calculations wrongly predict the tetrazole tautomerism.

Ab initio calculation of the thermochemical data on the H3O++H2O=H5O+2 gas‐phase clustering

1984 ◽  
Vol 80 (4) ◽  
pp. 1576-1578 ◽  
Author(s):  
Shinichi Yamabe ◽  
Tsutomu Minato ◽  
Kimihiko Hirao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Ab Initio Calculation ◽  
Thermochemical Data
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