Trimethylamine N-oxide, structure and bonding investigated by gas electron diffraction and ab initio MO calculations

1991 ◽  
Vol 263 ◽  
pp. 299-310 ◽  
Author(s):  
Arne Haaland ◽  
Hanne Thomassen ◽  
Yngve Stenstr∅m
Keyword(s):  
Electron Diffraction ◽  
Ab Initio ◽  
Gas Electron Diffraction ◽  
Mo Calculations ◽  
Oxide Structure ◽  
Ab Initio Mo Calculations ◽  
Structure And Bonding ◽  
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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