Ab-initio study on the competitive rearrangements of tertiary N-propargylamine-N-oxides

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 547-556

  Mucsi, Z ^a   Szabo A ^a   Hermecz, I ^a  

^a Chinoin Pharmaceutical and Chemical Works Ltd   (Hungary)

Author keywords

Competitive rearrangements; DFT method; Meisenheimer sigmatropic rearrangement; Modelling in protic solvent; Propargylamine N oxide

Indexed keywords

HYDROXYLAMINE;

AB INITIO CALCULATION; CATALYSIS; COMPETITION; CONFERENCE PAPER; HYDROGEN BOND; MOLECULAR STABILITY; PHASE TRANSITION; PROTEIN STRUCTURE; PROTEIN TRANSPORT; THEORETICAL MODEL;

EID: 1642492874     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.079     Document Type: Conference Paper

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