A comparative X-ray diffraction study and ab initio MO calculations on amidocyanopyridinium methylide

1997 ◽  
Vol 406 (1-2) ◽  
pp. 45-49 ◽  
Author(s):  
Yasser Karzazi ◽  
Gheorghe Surpateanu ◽  
Catalin Neculai Lungu ◽  
Gerard Vergoten
Keyword(s):  
Ab Initio ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
Mo Calculations ◽  
X Ray ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

1,5-Diamino-1H-1,2,3,4-tetrazolium picrate: X-ray molecular and crystal structures and ab initio MO calculations

2003 ◽  
Vol 649 (3) ◽  
pp. 309-314 ◽  
Author(s):  
Vadim E Matulis ◽  
Alexander S Lyakhov ◽  
Pavel N Gaponik ◽  
Sergei V Voitekhovich ◽  
Oleg A Ivashkevich
Keyword(s):  
Ab Initio ◽  
Crystal Structures ◽  
Mo Calculations ◽  
X Ray ◽  
Ab Initio Mo Calculations ◽  
Molecular And Crystal Structures ◽  
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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