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Experimental and theoretical studies on the rotational barrier of 1-acyl- and 1-alkoxycarbonyl-2-pyrrolines
(Elsevier Science BvAmsterdamHolanda, 2002)
NMR and theoretical study of the (C=O)-N rotational barrier in the isomers cis- and trans-2-N,N-dimethylaminecyclohexyl 1-N,N '-dimethylcarbamate
(Elsevier Science BvAmsterdamHolanda, 2005)
Internal rotational barriers by quantum chemical methods. Aromatic carbonyl compounds
(John Wiley and Sons Ltd, 1996)
Internal rotational barriers of aromatic carbonl compounds were calculated by means of semi-empirical quantum chemical methods such as AM1 and PM3. Rotational potential barriers in the AM1 approach (VAM1) follow the ...
Long distance electronic effects on the rotational potential barriers around the Caromatic-Cethylenic bond
(Marcel Dekker Inc., 1998)
A systematic study of the rotational activation free energy around the Caromatic-Cethylenic bond of para-substituted styrene systems is carried out in the present work from a quantum chemistry point of view. Calculations ...
Conformational. preferences for N,N-dimethyl-2-haloacetamides (halo= F, Cl, Br and I) through theoretical and experimental studies: An unexpected orbital interaction
(Elsevier Science BvAmsterdamHolanda, 2005)
A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories
(SpringerNew YorkEUA, 2014)
Rotation assisted diffusion of water trimers on Pd{111}
(Elsevier Science, 2016-06)
Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations ...