Title of article
A SOPPA theoretical study of the spin–spin coupling constants of all fluorobenzenes C6HnF6−n (n = 0–5)
Author/Authors
Alkorta، نويسنده , , Ibon and Blanco، نويسنده , , Fernando and Elguero، نويسنده , , José، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
7
From page
119
To page
125
Abstract
The 295 experimental spin–spin coupling constants (SSCC) determined for fluorobenzenes were compared with the calculated ones using the second-order polarization propagator approximation (SOPPA). The agreement is, on the whole, good and the discrepancies were analyzed comparing couplings of the same class of coupling families.
Keywords
SOPPA , MP2/aug-cc-pVTZ , Coupling constants , NMR , Fluorobenzenes
Journal title
Journal of Molecular Structure
Serial Year
2010
Journal title
Journal of Molecular Structure
Record number
1967143
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