Influence of the basis set on the calculation of the absolute 13C shieldings of methyl derivatives (CH3X with X = CH3, CN, NH2, NO2, OH, F) with special emphasis in the cases of X = Cl, Br, SH, SeH, and PH2

Structural Chemistry

Volumn 21, Issue 4, 2010, Pages 755-759

  Alkorta, Ibon ^a   Elguero, José ^a  

^a INSTITUTO DE QUÍMICA MÉDICA   (Spain)

Author keywords

13C NMR; B3LYP; GIAO; Methane; Methyl derivatives; MP2

Indexed keywords

EID: 77954427277     PISSN: 10400400     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11224-010-9608-8     Document Type: Article

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