Ab Initio mo Calculations of Superexchange Integrals For Transition-Metal Fluorides: MFM3+ (M=Cu(?), Ni(II) and Mn(II)). Active Control of the Magnetic States

1996 ◽  
Vol 286 (1) ◽  
pp. 185-192 ◽  
Author(s):  
Masataka Fujiwara ◽  
Masamichi Nishino ◽  
Satoshi Takamizawa ◽  
Wasuke Mori ◽  
Kizashi Yamaguchi
Keyword(s):  
Transition Metal ◽  
Ab Initio ◽  
Active Control ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Metal Fluorides ◽  
Ab Initio Mo ◽  
Transition Metal Fluorides ◽  
Magnetic States

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
Sign in / Sign up

Export Citation Format

Share Document