The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes.
Keywords:
Computational chemistry / Conformation / Coordination chemistry / Density functional theory / NMR spectroscopy / Ligand-field DFT
TY - JOUR
AU - Senn, Florian
AU - Zlatar, Matija
AU - Gruden-Pavlović, Maja
AU - Daul, Claude
PY - 2011
UR - https://cer.ihtm.bg.ac.rs/handle/123456789/919
AB - The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes.
PB - Springer Wien, Wien
T2 - Monatshefte Fur Chemie
T1 - Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT
VL - 142
IS - 6
SP - 593
EP - 597
DO - 10.1007/s00706-011-0491-9
ER -
@article{
author = "Senn, Florian and Zlatar, Matija and Gruden-Pavlović, Maja and Daul, Claude",
year = "2011",
abstract = "The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the Co-59 nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (lambda lambda lambda, lambda lambda I ', lambda I ' I ', and delta delta delta) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)(3)](3+). The obtained values split into two groups according to the point group of the diastereoisomers. The influence of the individual ring conformation on the Co-59 NMR shielding tensor is small. Comparisons with results obtained with conventional DFT and experimental values are given. The good agreement between calculated and experimental values demonstrates the validity of LF-DFT for calculating the shielding tensor for transition-metal complexes.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT",
volume = "142",
number = "6",
pages = "593-597",
doi = "10.1007/s00706-011-0491-9"
}
Senn, F., Zlatar, M., Gruden-Pavlović, M.,& Daul, C.. (2011). Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT. in Monatshefte Fur Chemie
Springer Wien, Wien., 142(6), 593-597.
https://doi.org/10.1007/s00706-011-0491-9
Senn F, Zlatar M, Gruden-Pavlović M, Daul C. Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT. in Monatshefte Fur Chemie. 2011;142(6):593-597.
doi:10.1007/s00706-011-0491-9 .
Senn, Florian, Zlatar, Matija, Gruden-Pavlović, Maja, Daul, Claude, "Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the Co-59 shielding tensor using LF-DFT" in Monatshefte Fur Chemie, 142, no. 6 (2011):593-597,
https://doi.org/10.1007/s00706-011-0491-9 . .
