Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile

Journal of Physical Chemistry A

Volumn 114, Issue 45, 2010, Pages 12116-12123

  Saito, Toru ^a   Nishihara, Satomichi ^a   Kataoka, Yusuke ^a   Nakanishi, Yasuyuki ^a   Kitagawa, Yasutaka ^a   Kawakami, Takashi ^a   Yamanaka, Shusuke ^a   Okumura, Mitsutaka ^a   Yamaguchi, Kizashi ^a  

^a OSAKA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMMETRIC STRUCTURES; CHARGE SEPARATIONS; DFT METHOD; DIPOLAR CYCLOADDITIONS; DIRADICAL INTERMEDIATES; DIRADICALS; EXPERIMENTAL DATA; GEOMETRY OPTIMIZATION; MULTI REFERENCE; REACTION PROFILE; SINGLE-POINT ENERGY; SINGLE-REFERENCE WAVE FUNCTIONS; SPIN CONTAMINATION; SPIN PROJECTIONS; STATIONARY POINTS; STEPWISE REACTION; STEREOSPECIFICITY; TRANSITION STATE;

CYCLOADDITION; ETHYLENE; OPTIMIZATION; OZONE;

REACTION INTERMEDIATES;

EID: 78449296532     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp108302y     Document Type: Article

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