Density functional theory and RRKM calculations of decompositions of the metastable E-2,4-pentadienalmolecular ions

Journal of Mass Spectrometry

Volumn 45, Issue 7, 2010, Pages 722-733

  Solano Espinoz, Eduardo A ^a   Vallejo Narváez, Wilmer E ^a  

^a UNIVERSIDAD DE NARIÑO   (Colombia)

Author keywords

B3LYP 6 311G++(3df,3pd) B3LYP 6 31G(d,p); E 2,4 pentadienal; Pyrylium ion C5H5O +; RRKM; s trans 1,3 butadiene ion C4H6 +

Indexed keywords

B3LYP/6-311G++(3DF,3PD)//B3LYP/6-31G(D,P); B3LYP/6-31G; E-2,4-PENTADIENAL; PYRYLIUM; RRKM; S-TRANS;

BUTADIENE; CHEMICAL BONDS; CYCLIZATION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ISOMERIZATION; MASS SPECTROMETRY; POTENTIAL ENERGY; QUANTUM CHEMISTRY;

IONS;

1,3 BUTADIENE; PYRAN;

ARTICLE; CARBONYLATION; CHEMICAL BOND; CYCLIZATION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ISOMERIZATION; KINETICS; MASS SPECTROMETRY; PRIORITY JOURNAL;

EID: 77954429948     PISSN: 10765174     EISSN: 10969888     Source Type: Journal    
DOI: 10.1002/jms.1760     Document Type: Article

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