ChemInform Abstract: AB INITIO MO CALCULATIONS OF ISOTOPE EFFECTS IN MODEL PROCESSES OF NEOPENTYL ESTER SOLVOLYSIS

1984 ◽  
Vol 15 (28) ◽  
Author(s):  
H. YAMATAKA ◽  
T. ANDO ◽  
S. NAGASE ◽  
M. HANAMURA ◽  
K. MOROKUMA
Keyword(s):  
Ab Initio ◽  
Isotope Effects ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

Ab initio MO calculations of isotope effects in model processes of neopentyl ester solvolysis

1984 ◽  
Vol 49 (4) ◽  
pp. 631-635 ◽  
Author(s):  
Hiroshi Yamataka ◽  
Takashi Ando ◽  
Shigeru Nagase ◽  
Mitsuyasu Hanamura ◽  
Keiji Morokuma
Keyword(s):  
Ab Initio ◽  
Isotope Effects ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
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.

The conformation of levopimaric acid investigated by high-level ab initio MO calculations. Possibility of the CH/π hydrogen bond

Tetrahedron ◽  
2009 ◽  
Vol 65 (17) ◽  
pp. 3525-3528 ◽  
Author(s):  
Osamu Takahashi ◽  
Katsuyoshi Yamasaki ◽  
Yuji Kohno ◽  
Kazuyoshi Ueda ◽  
Hiroko Suezawa ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Levopimaric Acid ◽  
Ab Initio Mo ◽  
High Level
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