Density functional theory and mass spectrometry of phthalate fragmentations mechanisms: Modeling hyperconjugated carbocation and radical cation complexes with neutral molecules

Journal of the American Society for Mass Spectrometry

Volumn 22, Issue 11, 2011, Pages 1999-2010

  Jeilani, Yassin A ^a   Cardelino, Beatriz H ^a   Ibeanusi, Victor M ^a  

^a SPELMAN COLLEGE   (United States)

Author keywords

Collision induced dissociation; Fragmentation mechanism; Hyperconjugated cation; Ion molecule complexes; Phthalates; Protonated phthalic anhydride; Triple quadrupole mass spectrometry

Indexed keywords

COLLISION INDUCED DISSOCIATION; FRAGMENTATION MECHANISM; HYPERCONJUGATED CATION; ION MOLECULE COMPLEXES; PHTHALATES; PROTONATED; TRIPLE-QUADRUPOLE MASS SPECTROMETRY;

ACTIVATION ENERGY; CARBONYLATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ESTERS; HYDROGEN BONDS; MASS SPECTROMETRY; MOLECULES; OLEFINS; OPTIMIZATION; POTASSIUM COMPOUNDS; PROTONATION; QUANTUM CHEMISTRY;

POSITIVE IONS;

PHTHALIC ACID;

ARTICLE; CHEMICAL MODEL; COLLISIONALLY ACTIVATED DISSOCIATION; CYCLIZATION; DENSITY FUNCTIONAL THEORY; FRAGMENTATION REACTION; HYDROGEN BOND; INFRARED SPECTROSCOPY; MASS SPECTROMETRY; MOLECULAR DYNAMICS; PROCESS OPTIMIZATION; PROTON TRANSPORT; QUADRUPOLE MASS SPECTROMETRY; QUANTUM MECHANICS;

EID: 80755169560     PISSN: 10440305     EISSN: 18791123     Source Type: Journal    
DOI: 10.1007/s13361-011-0215-8     Document Type: Article

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