NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study
作者： Zhipeng Ke , Lauren E. Jamieson , Daniel M. Dawson , Sharon E. Ashbrook , Michael Bühl
DOI: 10.1016/J.SSNMR.2019.04.004
关键词:
摘要: Abstract We report solid-state 13C NMR spectra of urea-loaded copper benzoate, Cu2(C6H5CO2)4·2(urea), a simplified model for paddlewheel-based metal-organic frameworks (MOFs), along with first-principles density functional theory (DFT) computation the paramagnetic (pNMR) chemical shifts. Assuming Boltzmann distribution between diamagnetic open-shell singlet ground state (in broken-symmetry Kohn-Sham DFT description) and an excited triplet state, observed δ(13C) values are reproduced reasonably well at PBE0-⅓/IGLO-II//PBE0-D3/AE1 level. Using proposed assignments signals, mean absolute deviation computed shifts is below 30 ppm over range more than 1100 ppm.
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sci-hub.se 参考文章(50)
Werner Kutzelnigg, Ulrich Fleischer, Michael Schindler, The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities Springer, Berlin, Heidelberg. pp. 165- 262 ,(1990) , 10.1007/978-3-642-75932-1_3
Calculation of NMR and EPR parameters : theory and applications Wiley-VCH. ,(2004) , 10.1002/3527601678
N. Grgurevic, J. Sieler, P. Segedin, I. Leban, Tetrakis(μ-benzoato-O:O')bis(urea)-1κO,2κO-dicopper(II) Acta Crystallographica Section C-crystal Structure Communications. ,vol. 53, pp. 854- 856 ,(1997) , 10.1107/S0108270197003387
Boris Le Guennic, Tavon Floyd, Brandon R. Galan, Jochen Autschbach, Jerome B. Keister, Paramagnetic Effects on the NMR Spectra of “Diamagnetic” Ruthenium(bis-phosphine)(bis-semiquinone) Complexes Inorganic Chemistry. ,vol. 48, pp. 5504- 5511 ,(2009) , 10.1021/IC802302V
Shoichiro Yamada, Hiroaki Nishikawa, Seiko Miki, Spectrochemical Study of Microscopic Crystals. XXIV. The Structure and Light Absorption of Copper(II) Complexes of Benzoic and Substituted Benzoic Acids Bulletin of the Chemical Society of Japan. ,vol. 37, pp. 576- 581 ,(1964) , 10.1246/BCSJ.37.576
Daniel M. Dawson, Lauren E. Jamieson, M. Infas H. Mohideen, Alistair C. McKinlay, Iain A. Smellie, Romain Cadou, Neil S. Keddie, Russell E. Morris, Sharon E. Ashbrook, High-resolution solid-state 13C NMR spectroscopy of the paramagnetic metal–organic frameworks, STAM-1 and HKUST-1 Physical Chemistry Chemical Physics. ,vol. 15, pp. 919- 929 ,(2013) , 10.1039/C2CP43445H
A. P. Ginsberg, Magnetic exchange in transition metal complexes. 12. Calculation of cluster exchange coupling constants with the X.alpha.-scattered wave method Journal of the American Chemical Society. ,vol. 102, pp. 111- 117 ,(1980) , 10.1021/JA00521A020
Willem Van den Heuvel, Alessandro Soncini, NMR chemical shift as analytical derivative of the Helmholtz free energy The Journal of Chemical Physics. ,vol. 138, pp. 054113- 054113 ,(2013) , 10.1063/1.4789398
Milan Melník, Måria Kabešovå, Marian Koman, Ľubov Macåškovå, Jån Garaj, Clive E. Holloway, Aladår Valent, COPPER(II) COORDINATION COMPOUNDS: CLASSIFICATION AND ANALYSIS OF CRYSTALLOGRAPHIC AND STRUCTURAL DATA III. DIMERIC COMPOUNDS Journal of Coordination Chemistry. ,vol. 45, pp. 147- 359 ,(1998) , 10.1080/00958979808027144
H. EL Mkami, M.I.H. Mohideen, C. Pal, A. McKinlay, O. Scheimann, R.E. Morris, EPR and magnetic studies of a novel copper metal organic framework (STAM-I) Chemical Physics Letters. ,vol. 544, pp. 17- 21 ,(2012) , 10.1016/J.CPLETT.2012.06.012