Ab initio EOM-CCSD investigation of one-bond C-C, N-C, and N-N spin-spin coupling constants in fluoroazines

Journal of Physical Chemistry A

Volumn 114, Issue 15, 2010, Pages 5205-5210

  Bene, Janet E Del ^a   Alkorta, Ibon ^b   Elguero, José ^b  

^a YOUNGSTOWN STATE UNIVERSITY   (United States)

^b INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BOND COUPLING; C-F BONDS; C-H BOND; CARBON ATOMS; COUPLING CONSTANTS; FLUORO-SUBSTITUTION; PARENT MOLECULES; SPIN-SPIN COUPLING CONSTANTS; TETRAZINES;

BENZENE; PYRIDINE; SPIN DYNAMICS;

ATOMS;

CARBON; NITROGEN; ORGANIC COMPOUND;

ARTICLE; CHEMISTRY; HALOGENATION; QUANTUM THEORY;

CARBON; HALOGENATION; NITROGEN; ORGANIC CHEMICALS; QUANTUM THEORY;

EID: 77951117717     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp100649k     Document Type: Article

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