Car-Parrinello molecular dynamics study of the rearrangement of the valeramide radical cation

Chemistry - A European Journal

Volumn 9, Issue 18, 2003, Pages 4396-4404

  Semialjac, Marija ^a   Schröder, Detlef ^a   Schwarz, Helmut ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Amides; Intramolecular hydrogen transfer; Mass spectrometry; Molecular dynamics; Radical cations; Temperature effects

Indexed keywords

ACTIVATION ENERGY; CARBON; COMPUTER SIMULATION; DISSOCIATION; FREE RADICALS; HYDROGEN; IONIZATION; MASS SPECTROMETRY; MOLECULAR DYNAMICS; POSITIVE IONS; THERMAL EFFECTS;

CONFORMERS;

ORGANIC COMPOUNDS;

AMIDE; CATION; RADICAL; VALERAMIDE;

ARTICLE; ENERGY; MASS SPECTROMETRY; MOLECULAR DYNAMICS; PROTON TRANSPORT; TEMPERATURE; THERMOSTABILITY;

EID: 0141561869     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305127     Document Type: Article

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