Origin of attraction and directionality of hydrogen bond and halogen bond: Analysis by ab initio MO calculations

2015 ◽  
Author(s):  
Seiji Tsuzuki
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Halogen Bond ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo

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

Origin of the gauche preference of n-propyl halides and related molecules investigated by ab initio MO calculations: Importance of the CH/n hydrogen bond

2007 ◽  
Vol 440 (1-3) ◽  
pp. 64-69 ◽  
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

Intramolecular hydrogen bond. Ab initio MO calculations on the enol tautomer of malondialdehyde

1975 ◽  
Vol 97 (15) ◽  
pp. 4188-4192 ◽  
Author(s):  
G. Karlstrom ◽  
H. Wennerstrom ◽  
B. Jonsson ◽  
S. Forsen ◽  
J. Almlof ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bond ◽  
Mo Calculations ◽  
Ab Initio Mo Calculations ◽  
Ab Initio Mo ◽  
Enol Tautomer ◽  
Intramolecular Hydrogen

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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