Ab initio and DFT computational studies on molecular conformations and strength of the intramolecular hydrogen bond in different conformers of 3-amino-2-iminomethyl acryl aldehyde

2011 ◽  
Vol 966 (1-3) ◽  
pp. 299-305 ◽  
Author(s):  
Heidar Raissi ◽  
Mehdi Yoosefian ◽  
Fariba Mollania ◽  
Farzaneh Farzad ◽  
Ali Reza Nowroozi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bond ◽  
Computational Studies ◽  
Molecular Conformations ◽  
Intramolecular Hydrogen ◽  
Ab Initio And Dft

Ab initio study of the configuration and protonation of thiocarbamic acid

1989 ◽  
Vol 54 (2) ◽  
pp. 297-302
Author(s):  
Milan Remko
Keyword(s):  
Hydrogen Bond ◽  
Ab Initio ◽  
Intramolecular Hydrogen Bond ◽  
Electron Correlation ◽  
Ab Initio Study ◽  
Proton Affinities ◽  
Moller Plesset ◽  
Intramolecular Hydrogen ◽  
Very High ◽  
Atomic Populations

The ab initio SCF method was applied to a conformation study of thiocarbamic acid. The 3-21 G calculations revealed that the trans isomer with the O-H···S intramolecular hydrogen bond is more stable than the cis isomer. The calculated rotational barrier for the rotation about the central C-N bond is very high, 125.5 kJ mol-1; this value, however, decreased to 106.2 kJ mol-1 by electron correlation determined at the 2nd order Moller-Plesset perturbation level. Proton affinities for the protonation of the electronegative atoms in the acid increase in the order of the atoms N, O and S. Changes in the Mulliken gross atomic populations are examined in dependence on the configuration and protonation of the acid.

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