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Theoretical study of 31 P, 31 P coupling constants in cyclotriphosphazenes
Author(s) -
Fruchier Alain,
Vicente Virginie,
Alkorta Ibon,
Elguero José
Publication year - 2005
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1569
Subject(s) - chemistry , coupling constant , scalar (mathematics) , coupling (piping) , computational chemistry , thermodynamics , physics , quantum mechanics , geometry , composite material , mathematics , materials science
Several scalar coupling constants (mainly 31 P, 31 P) were calculated for 10 cyclotriphosphazenes and compared with experimental results when available. Although the experimental values cannot be reproduced, the calculated values are proportional to the experimental values. Some difficult cases, such as 19 F, 19 F couplings, are discussed. Copyright © 2005 John Wiley & Sons, Ltd.