Prevalence of the Alkyl/Phenyl-Folded Conformation in Benzylic Compounds C6H5CH2-X-R (X=O, CH2, CO, S, SO, SO2): Significance of the CH/π Interaction as Evidenced by High-Level Ab Initio MO Calculations

2003 ◽  
Vol 9 (3) ◽  
pp. 756-762 ◽  
Author(s):  
Osamu Takahashi ◽  
Yuji Kohno ◽  
Ko Saito ◽  
Motohiro Nishio
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
High Level

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

scholarly journals Origin of the axial-alkyl preference of (R)-α-phellandrene and related compounds investigated by high-level ab initio MO calculations. Importance of the CH/π hydrogen bond

Tetrahedron ◽  
2008 ◽  
Vol 64 (24) ◽  
pp. 5773-5778 ◽  
Author(s):  
Osamu Takahashi ◽  
Katsuyoshi Yamasaki ◽  
Yuji Kohno ◽  
Kazuyoshi Ueda ◽  
Hiroko Suezawa ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
High Level ◽  
Related Compounds

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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