Study of the electronic structure of molecules XXII. Additional ab initio computations for the barrier to internal rotation in polynucleotide chains

1974 ◽  
Vol 60 (8) ◽  
pp. 3005-3010 ◽  
Author(s):  
George C. Lie ◽  
Enrico Clementi
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Internal Rotation ◽  
Structure Of Molecules ◽  
Ab Initio Computations

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.

Ab initio study of internal rotation in 2-pyridincarboxaldehyde

1990 ◽  
Vol 210 ◽  
pp. 291-298 ◽  
Author(s):  
Y.G. Smeyers ◽  
A. Hernández-Laguna ◽  
M.J. Martín-Delgado ◽  
M.J. Macedo ◽  
M.I. Suero
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Ab Initio Study
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