TY - JOUR
T1 - Finite perturbation theory-density functional theory calculation of the spin-dipolar contribution to NMR spin-spin coupling constants
AU - Peralta, Juan E.
AU - Barone, Verónica
AU - Ruiz de Azúa, Martín C.
AU - Contreras, Rubén H.
N1 - Funding Information:
Financial support from CONICET (Grant 4160), UBACYT (Grant TX54) and ANPCYT (Grant 604) is gratefully acknowledged.
PY - 2001/4/20
Y1 - 2001/4/20
N2 - In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F, C), J(F, F) and J(F, H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3J(F, F) and 5J(F, F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome.
AB - In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F, C), J(F, F) and J(F, H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3J(F, F) and 5J(F, F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome.
UR - http://www.scopus.com/inward/record.url?scp=0035918345&partnerID=8YFLogxK
U2 - 10.1080/00268970010023426
DO - 10.1080/00268970010023426
M3 - Article
AN - SCOPUS:0035918345
VL - 99
SP - 655
EP - 661
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 8
ER -