2017
DOI: 10.1039/c7cp06969c
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The benchmark of 31P NMR parameters in phosphate: a case study on structurally constrained and flexible phosphate

Abstract: A benchmark for structural interpretation of the P NMR shift and theJ NMR spin-spin coupling in the phosphate group was obtained by means of theoretical calculations and NMR measurements in diethylphosphate (DEP) and 5,5-dimethyl-2-hydroxy-1,3,2-dioxaphosphinane 2-oxide (cDEP). The NMR parameters were calculated employing the B3LYP, BP86, BPW91, M06-2X, PBE0, KT2, KT3, MP2, and HF methods, and the 6-31+G(d), Iglo-n (n = II, III), cc-pVnZ (n = D, T, Q, 5), aug-cc-pVnZ (n = D, T and Q), and pcS-n and pcJ-n (n = … Show more

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Cited by 20 publications
(53 citation statements)
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“…NMR signals are highly sensitive to local chemical bonding structures and they can be coupled with computation results to pinpoint molecular conformations [68–72] . 31 P chemical shift serves as a direct gauge of Coulombic interaction of phosphate–zirconium coordination of adsorbed molecules (Figure 4).…”
Section: Resultsmentioning
confidence: 99%
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“…NMR signals are highly sensitive to local chemical bonding structures and they can be coupled with computation results to pinpoint molecular conformations [68–72] . 31 P chemical shift serves as a direct gauge of Coulombic interaction of phosphate–zirconium coordination of adsorbed molecules (Figure 4).…”
Section: Resultsmentioning
confidence: 99%
“…NMR signals are highly sensitive to local chemical bonding structures and they can be coupled with computation results to pinpoint molecular conformations. [68][69][70][71][72]3 1 Pchemical shift serves as ad irect gauge of Coulombic interaction of phosphate-zirconium coordination of adsorbed molecules (Figure 4). [73][74][75] Compared with the signals of free molecules in solution (in black), the 31 Pc ross polarization magic angle spinning (CPMAS) signals of MOF-adsorbed drugs (in blue) appear broader and encompass multiple centers.Multiple 31 P peaks indicate the diversity of coordination conformations and the breadths of 31 Ppeaks indicate the structural variations of similar geometries.…”
Section: Conformations Of Guest Drugs At the Defectsmentioning
confidence: 99%
“…Relevance of the methods for geometry optimization and NMR calculation has been demonstrated elsewhere. 41 All energy minima were verified by the vibration frequency calculation.…”
Section: The Qm Calculationsmentioning
confidence: 96%
“…The DEP and cDEP phosphates differ both in structure and in dynamical behavior (Figures 3 and 4). 41,42 The P(T2,T3) probabilities describe the incidence of dynamic structural states associated with the energy minima. In DEP, one other state involved the tt transition state.…”
Section: Ad-md Calculations In the Model Phosphatesmentioning
confidence: 99%
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