DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine

Atieh, Z.; Allouche, Abdul‐Rahman; Lazariev, Andrii; Ormondt, D. van; Graveron‐Demilly, D.; Aubert‐Frécon, M.

doi:10.1016/j.cplett.2010.04.054

Cited by 17 publications

(35 citation statements)

References 18 publications

(17 reference statements)

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“…2.1 Group 1 ( 1 H, 2 H, 3 H, 6,7 Li, 23 Na, 39 K, 87 Rb, 133 Cs) 2.1.1 Hydrogen ( 1 H) (I = 1/2). The equilibrium geometry, various bonding features and harmonic vibrational frequencies of antiproliferative drug methotrexate (MTX) were studied by calculations using B3LYP density functional theory (DFT) and time-dependent density functional theory (TD-DFT).…”

Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

“…The homo-and heteroaggregated lithium phenolates solvated by THF and 1,2-dimethoxyethane was studied by 6 Li NMR spectroscopy and the refinement of protocols for characterising O-lithiated species was discussed. 38 A 3-D lithium based metal organic framework Li 2 (C 7 H 3 NO 4 ) Á (DMF) [Li 2 (2,5-PDC) Á (DMF), PDC = pyridine-2,5-dicarboxylate] was studied by using solid-state 6 Li NMR on the desolvated compd. 39 It was showed that the tricoordinated lithium centres are absent and the bonds around the lithium centre are rearranged after DMF removal.…”

Section: Tritium ( 3 H) (I = 1/2) a Simple Sensitive And Accurate Amentioning

confidence: 99%

“…The structure of 1-(2-pyridinylmethyl)-2-methylbenzimidazole was studied by 1 H and 13 C NMR and DFT calculations for the ground state geometry, electronic structure and vibrational spectra using the B3LYP functional and the 6-311 þ G** basis set. 13 The linear correlation between the experimental 1 H and 13 C NMR chemical shifts in DMSO-d 6 (3,4); MII = Os and M 0 II = Ru (3,5); H3pzbzim = pyrazole-3, 5-bis(benzimidazole)] were characterised by 1 H NMR spectroscopy. The Xray structures of 1a, 3a and 5a show the involvement of two pyridine rings of two bpy ligands in strong intramolecular nonbonded p-p interaction.…”

Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

“…Chemical shifts d were calculated for the 1 H attached to carbon atoms of sarcosine using DFT and mixing the four functionals B3LYP, PBE, OPBE, PBE0 and the two basis sets 6-311 þ þ G** and pcJ2. 6 The experimental and simulated 1 H NMR spectra were compared and the accuracy was discussed. A small shielding effect on the hydrogen atoms of chiral carbons of bcyclodextrin (b-CD) was detected by 1 H NMR and a large environmental change caused by Li 2 CO 3 was observed by polarimetry in aqueous solution.…”

Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

See 3 more Smart Citations

Applications of nuclear shielding

Kuroki¹,

Matsukawa²,

Yasunaga³

2011

Nuclear Magnetic Resonance

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Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

Section: Tritium ( 3 H) (I = 1/2) a Simple Sensitive And Accurate Amentioning

confidence: 99%

Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

Section: Shielding Of Particular Nuclear Speciesmentioning

confidence: 99%

See 2 more Smart Citations

Applications of nuclear shielding

Kuroki¹,

Matsukawa²,

Yasunaga³

2011

Nuclear Magnetic Resonance

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“…3 Sarcosine levels seemed to control the invasiveness of the cancer. 4 For sarcosine determination in biological matrix, its good separation is critical due to its similarity with high-abundant L-alanine. Chromatographic methods in combination with mass spectrometry are most commonly used for sarcosine determination in urine.…”

mentioning

confidence: 99%

Molecularly Imprinted Polymers for Solid-Phase Extraction of Sarcosine as Prostate Cancer Biomarker from Human Urine

Hashemi‐Moghaddam¹,

Rahimian²,

Niromand³

2013

Bulletin of the Korean Chemical Society

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A highly selective molecularly imprinted polymer (MIP) for sarcosine, a cancer marker, was prepared and its use as solid-phase extraction (SPE) sorbent material was demonstrated. The MIP was prepared by a very simple procedure using methacrylic acid as functional monomer and a mixture acetonitrile/water (4/1, v/v) as porogen, overcoming in this way the problems usually related to the imprinting of biological polar compounds. The MIP was tested in batch experiments in order to evaluate its binding properties and then used as SPE sorbent for the selective clean-up and pre-concentration of sarcosine. The extraction protocol was successfully applied to the direct extraction of sarcosine from spiked human urine indicating that the MIP allowed sarcosine to be preconcentrated while simultaneously interfering compounds were removed from the matrix.

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Improving on equilibrium isotropic nuclear shielding constants

Ng¹,

Bettens²

2016

Int J of Quantum Chemistry

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Isotropic nuclear shielding constants at the equilibrium molecular structure σeq and zero‐point vibrational corrections (ZPVCs) to σeq are evaluated using the B3LYP/aug‐cc‐pVTZ level of theory, as well as the KT2/aug‐cc‐pVTZ level of theory. Various scaling factors and systematic corrections are obtained by linear regression to experimental shielding constants. Comparisons of the scaled and systematically corrected equilibrium and vibrationally averaged shielding constants reveal that, at the 99% confidence level, the ZPVCs via second‐order perturbation theory do not improve the agreement of B3LYP/aug‐cc‐pVTZ and KT2/aug‐cc‐pVTZ calculated shielding constants with experiment. This holds true when the same analysis is applied to CCSD(T)/aug‐cc‐pCV[TQ]Z calculated σeq of Teale et al. [Journal of Chemical Physics 2013, 138, 024111]. In addition, at the 99% confidence level, B3LYP/aug‐cc‐pVTZ and KT2/aug‐cc‐pVTZ scaled and systematically corrected shielding constants are found to be statistically no different from CCSD(T)/aug‐cc‐pCV[TQ]Z calculated σeq. The use of scaling factors and systematic corrections could thus provide a cheaper but yet reasonably accurate alternative for the study of nuclear shielding constants of larger systems.

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DFT calculations of 1H chemical shifts, simulated and experimental NMR spectra for sarcosine

Cited by 17 publications

References 18 publications

Applications of nuclear shielding

Applications of nuclear shielding

Molecularly Imprinted Polymers for Solid-Phase Extraction of Sarcosine as Prostate Cancer Biomarker from Human Urine

Improving on equilibrium isotropic nuclear shielding constants

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