Barrier to internal rotation in amides. IV. N,N-Dimethylamides. Substituent and solvent effects

1972 ◽  
Vol 76 (15) ◽  
pp. 2178-2183 ◽  
Author(s):  
Torbjorn Drakenberg ◽  
Kjell Ivar Dahlqvist ◽  
Sture Forsen
Keyword(s):  
Internal Rotation ◽  
Solvent Effects

Solvent effects on the internal rotation of neutral and protonated glyoxal

1996 ◽  
Vol 204 (2-3) ◽  
pp. 391-402 ◽  
Author(s):  
Elena L. Coitiño ◽  
Jacopo Tomasi
Keyword(s):  
Internal Rotation ◽  
Solvent Effects

Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

2003 ◽  
Vol 2003 (5) ◽  
pp. 249-251 ◽  
Author(s):  
Mohsen Shabani ◽  
Majid Monajjemi ◽  
Hossein Aghai
Keyword(s):  
Gas Phase ◽  
Internal Rotation ◽  
Solvent Effects ◽  
Continuum Model ◽  
Molecular Geometry ◽  
Rotation Barrier ◽  
Reaction Field ◽  
Internal Rotation Barrier ◽  
14N Nmr ◽  
Polarity Of Solvents

Solvent effects on rotational barriers of 2-amino-3-mercapto-propionamide, an amide derived from cysteine, have been investigated at HF and MP2 levels of theory using a polarisable continuum model (PCM) of solvent. The predicted barrier in the gas phase increases by increasing the polarity of solvents. It was shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than to the change of molecular geometry induced by the solvent.

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