Gas phase cation-π complexation of cyclic and acyclic organosilicon compounds: electrospray mass spectrometry analysis and theoretical investigation by ab initio molecular orbital calculations †

2001 ◽  
pp. 1498-1505 ◽  
Author(s):  
Masaru Yoshida ◽  
Seiji Tsuzuki ◽  
Midori Goto ◽  
Fusae Nakanishi
Keyword(s):  
Mass Spectrometry ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Electrospray Mass Spectrometry ◽  
Mass Spectrometry Analysis ◽  
Molecular Orbital Calculations ◽  
Organosilicon Compounds ◽  
Spectrometry Analysis ◽  
Π Complexation

The (C3H6N)+ cations in the gas phase: ab initio molecular orbital calculations and tandem mass spectrometry experiments

1989 ◽  
Vol 111 (15) ◽  
pp. 5560-5567 ◽  
Author(s):  
Guy Bouchoux ◽  
J. P. Flament ◽  
Y. Hoppilliard ◽  
J. Tortajada ◽  
R. Flammang ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Tandem Mass

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.

Electrospray mass spectrometry analysis of liquid-phase organic synthesis

1998 ◽  
Vol 4 (1) ◽  
pp. 233 ◽  
Author(s):  
F. Nativel ◽  
C. Enjalbal ◽  
F. Lamaty ◽  
R. Lazaro ◽  
J. Martinez ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Phase ◽  
Organic Synthesis ◽  
Electrospray Mass Spectrometry ◽  
Mass Spectrometry Analysis ◽  
Spectrometry Analysis

Molecular structure of phenylsilane: a study by gas-phase electron diffraction and ab initio molecular orbital calculations

1998 ◽  
Vol 560 (1-2) ◽  
pp. 183-190 ◽  
Author(s):  
Gustavo Portalone ◽  
Fabio Ramondo ◽  
Aldo Domenicano ◽  
István Hargittai
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Gas Phase Electron Diffraction
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