Ab initio calculations on (H3P)2Pt(C2H4). The effect of alkene pyramidalization on internal rotation and alkene binding energies

1991 ◽  
Vol 113 (6) ◽  
pp. 1912-1914 ◽  
Author(s):  
Keiji Morokuma ◽  
Weston Thatcher Borden
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Internal Rotation ◽  
Binding Energies

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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