N-arylamides and N-arylcarbamates N-CO internal rotation barrier study by molecular modeling

International Journal of Quantum Chemistry

Volumn 112, Issue 6, 2012, Pages 1678-1687

  Dos Santos Grasel, Fábio ^a   De Oliveira, Tiago Charão ^b   Fontoura, Luiz Antonio Mazzini ^c,d   Da Cruz Rigotti, Italo José ^e   Netz, Paulo Augusto ^a  

^a FEDERAL UNIVERSITY OF RIO GRANDE DO SUL   (Brazil)

^b Laboratório Nacional Agropecuário No Rio Grande Do sul   (Brazil)

^c UNIVERSIDADE LUTERANA DO BRASIL   (Brazil)

^d Fundacao de Ciencia e Tecnologia   (Brazil)

^e PETROBRAS   (Brazil)

Author keywords

amide; carbamate; rotational barrier

Indexed keywords

ARYL GROUP; B3LYP/6-31G; BOND ROTATIONS; CARBAMATE; CONFORMATIONAL EQUILIBRIUM; DFT CALCULATION; ELECTRON-WITHDRAWING SUBSTITUENTS; ENERGETIC BARRIERS; EQUILIBRIUM GEOMETRIES; FORMANILIDE; INTERNAL ROTATION BARRIER; ROTATIONAL BARRIERS;

DENSITY FUNCTIONAL THEORY; ORGANIC COMPOUNDS;

AMIDES;

EID: 84856750058     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23151     Document Type: Article

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