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Título : An experimental and DFT analysis of coupling constants in [P-31(CH3)(n)H(4-n)](+) systems where n=0-4 with a note on [N-14(C2H5)(4)](+) and [P-31(C2H5)(4)](+)
Autor : Jimeno, M. Luisa, Alkorta, Ibon, Elguero, José
Palabras clave : Phosphonium
Coupling constants
DFT calculations
Fecha de publicación : 2007
Editor: Elsevier
Citación : Journal of molecular structure 837(1-3) : 147-152 (2007)
Resumen: The experimentally determined coupling constants of phosphonium cations of general formula [P(CH3)nH(4 n)]+ where n = 0–4 have been gathered and those corresponding to PðCH3Þ4þmeasured again. They have been compared with the coupling constants computed at the B3LYP/6-311++G(d,p)//B3LYP//6-311++G(d,p) level. The agreement is highly satisfactory save for 1JPC and for 1JPH. The last problem is probably related to specific solvation through hydrogen bonds. The cases of PðC2H5Þ4þand NðC2H5Þ4þwere also examined to provide a basis for the fact that b protons show a large coupling constant with 14N than a protons.
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ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2006.10.015
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