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

ChemInform Abstract: Characterization of Cyanogen N-Oxide Radical Cation (NCCNO.+) in the Gas Phase by Tandem Mass Spectrometry Methodologies and ab initio Calculations.

ChemInform ◽  
2010 ◽  
Vol 29 (11) ◽  
pp. no-no
Author(s):  
R. FLAMMANG ◽  
M. BARBIEUX-FLAMMANG ◽  
P. GERBAUX ◽  
C. WENTRUP ◽  
M. W. WONG
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Radical Cation ◽  
Tandem Mass ◽  
Abstract Characterization

ChemInform Abstract: (C3H6N)+ Cations in the Gas Phase: Ab initio MO Calculations and Tandem Mass Spectrometry Experiments

ChemInform ◽  
1989 ◽  
Vol 20 (44) ◽  
Author(s):  
G. BOUCHOUX ◽  
J. P. FLAMENT ◽  
Y. HOPPILLIARD ◽  
J. TORTAJADA ◽  
R. FLAMMANG ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Ab Initio ◽  
Gas Phase ◽  
Tandem Mass ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Generation of New NitrileN-Sulfides (NCCNS, R2NCNS, H3CSCNS, and ClCNS) as Ions and Neutrals in the Gas Phase:  Tandem Mass Spectrometry, Flash Vacuum Pyrolysis, and ab Initio MO Study

1996 ◽  
Vol 100 (44) ◽  
pp. 17452-17459 ◽  
Author(s):  
Robert Flammang ◽  
Pascal Gerbaux ◽  
Eva H. Mørkved ◽  
Ming Wah Wong ◽  
Curt Wentrup
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Ab Initio ◽  
Gas Phase ◽  
Tandem Mass ◽  
Flash Vacuum Pyrolysis ◽  
Vacuum Pyrolysis ◽  
Ab Initio Mo

[C2H4OS]>·>+> Radical cations derived from alkyl thioformates: tandem mass spectrometry and molecular orbital calculations

1999 ◽  
pp. 821-826 ◽  
Author(s):  
Driss Lahem ◽  
Robert Flammang ◽  
Hung Thanh Le ◽  
Thanh Lam Nguyen ◽  
Minh Tho Nguyen
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Molecular Orbital ◽  
Radical Cations ◽  
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.

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