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NMR chemical shifts of urea loaded copper benzoate. A joint solid-state NMR and DFT study
- Source :
- Solid state nuclear magnetic resonance. 101
- Publication Year :
- 2019
-
Abstract
- We report solid-state 13C NMR spectra of urea-loaded copper benzoate, Cu2(C6H5CO2)4·2(urea), a simplified model for copper paddlewheel-based metal-organic frameworks (MOFs), along with first-principles density functional theory (DFT) computation of the paramagnetic NMR (pNMR) chemical shifts. Assuming a Boltzmann distribution between a diamagnetic open-shell singlet ground state (in a broken-symmetry Kohn-Sham DFT description) and an excited triplet state, the observed δ(13C) values are reproduced reasonably well at the PBE0-⅓/IGLO-II//PBE0-D3/AE1 level. Using the proposed assignments of the signals, the mean absolute deviation between computed and observed 13C chemical shifts is below 30 ppm over a range of more than 1100 ppm.
- Subjects :
- Nuclear and High Energy Physics
Radiation
Materials science
010405 organic chemistry
Chemical shift
chemistry.chemical_element
General Chemistry
Carbon-13 NMR
010402 general chemistry
01 natural sciences
Copper
0104 chemical sciences
chemistry.chemical_compound
Solid-state nuclear magnetic resonance
chemistry
Excited state
Copper benzoate
Physical chemistry
Condensed Matter::Strongly Correlated Electrons
Density functional theory
Triplet state
Instrumentation
Subjects
Details
- ISSN :
- 15273326
- Volume :
- 101
- Database :
- OpenAIRE
- Journal :
- Solid state nuclear magnetic resonance
- Accession number :
- edsair.doi.dedup.....024e017a5c5117058fc042d1e503a16a