Accurate determination of the deformation of the benzene ring upon substitution: Equilibrium structures of benzonitrile and phenylacetylene

Journal of Physical Chemistry A

Volumn 117, Issue 48, 2013, Pages 12969-12982

  Rudolph, Heinz Dieter ^a   Demaison, Jean ^b   Császár, Attila G ^c,d  

^a UNIVERSITY OF ULM   (Germany)

^b UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

^c EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^d ELTE Eötvös Loránd University Pázmány   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEMENTARY TECHNIQUES; EQUILIBRIUM ROTATIONAL CONSTANT; EQUILIBRIUM STRUCTURES; GEOMETRY OPTIMIZATION; MONOSUBSTITUTED BENZENES; ROTATIONAL CONSTANTS; STRUCTURAL PARAMETER; STRUCTURE DETERMINATION;

AROMATIC COMPOUNDS; BENZENE; GROUND STATE; ORGANIC POLYMERS;

EQUILIBRIUM CONSTANTS;

EID: 84890091057     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408208s     Document Type: Article

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