Generation, Microwave Spectrum, Barrier to Internal Rotation of Methyl Group, and ab Initio MO Calculation of syn-2-Nitrosopropene, syn-CH2C(CH3)NO

2000 ◽  
Vol 204 (1) ◽  
pp. 26-35 ◽  
Author(s):  
Takeshi Sakaizumi ◽  
Hirotaka Imajo ◽  
Rie Yamasaki ◽  
Tsuyoshi Usami ◽  
Sachiko Kawaji ◽  
...  
Keyword(s):  
Ab Initio ◽  
Internal Rotation ◽  
Microwave Spectrum ◽  
Methyl Group ◽  
Mo Calculation ◽  
Ab Initio Mo

Microwave spectrum, conformer, and ab initio MO calculation of (E)-chloropropanone oxime

2000 ◽  
Vol 522 (1-3) ◽  
pp. 243-248 ◽  
Author(s):  
T. Sakaizumi ◽  
H. Imajo ◽  
T. Usami ◽  
N. Kuze ◽  
O. Ohashi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Microwave Spectrum ◽  
Mo Calculation ◽  
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.

Force field in the methylamine molecule from ab initio MO calculation

1982 ◽  
Vol 96 (2) ◽  
pp. 313-330 ◽  
Author(s):  
Yoshiaki Hamada ◽  
Naoki Tanaka ◽  
Yoko Sugawara ◽  
Akiko Y. Hirakawa ◽  
Masamichi Tsuboi ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Mo Calculation ◽  
Ab Initio Mo

Vibrational modes in thymine molecule from an ab initio MO calculation

1997 ◽  
Vol 53 (3) ◽  
pp. 393-407 ◽  
Author(s):  
Misako Aida ◽  
Motohisa Kaneko ◽  
Michel Dupuis ◽  
Toyotoshi Ueda ◽  
Koichi Ushizawa ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Modes ◽  
Mo Calculation ◽  
Ab Initio Mo
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