scholarly journals Vinyl cations. Comparison of gas-phase thermodynamic and solvolysis data with ab initio MO calculations

1981 ◽  
Vol 46 (26) ◽  
pp. 5336-5340 ◽  
Author(s):  
Herbert Mayr ◽  
Reinhard Schneider ◽  
Dieter Wilhelm ◽  
Paul V. R. Schleyer
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

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

scholarly journals Structural Parameters and Internal Rotational Barriers of tert-Butylammonium Ion: AM1 and ab initio Calculations

1992 ◽  
Vol 47 (12) ◽  
pp. 1255-1256
Author(s):  
Hiroyuki Ishida ◽  
Yoshihiro Kubozono ◽  
Setsuo Kashino ◽  
Ryuichi Ikeda
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Barrier Height ◽  
Structural Parameters ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Rotational Barriers ◽  
Ab Initio Mo ◽  
Internal Rotational Barriers

Semiempirical and ab initio MO calculations were performed to estimate the structural parameters of tert-butylammonium ion and its potential energies for the internal rotation of the CH3 and NH3+ groups. The barrier height for the rotation of NH3+ was found to be lower than for that of CH3 , corresponding to the C - N bond being longer than the C - C bond.

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