Efficient Screening of Target‐Specific Selected Compounds in Mixtures by 19F NMR Binding Assay with Predicted 19F NMR Chemical Shifts
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DOI: 10.1002/cmdc.202200163
Abstract: Ligand‐based 19F NMR screening is a highly effective and well‐established hit‐finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries.… read more here.
Keywords: 19f nmr; chemical shifts; nmr chemical; predicted 19f ... See more keywords
On the accuracy factors and computational cost of the GIAO–DFT calculation of 15N NMR chemical shifts of amides
Sign Up to like & getrecommendations! Published in 2017 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4625
Abstract: The main factors affecting the accuracy and computational cost of Gauge‐independent Atomic Orbital–density functional theory (GIAO–DFT) calculation of 15N NMR chemical shifts in the benchmark series of 16 amides are considered. Among those are the… read more here.
Keywords: chemical shifts; nmr chemical; computational cost; 15n nmr ... See more keywords
QSAR studies of phenylhydrazine‐substituted tetronic acid derivatives based on the 1H NMR and 13C NMR chemical shifts
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4830
Abstract: The quantitative structure–activity relationship models of 40 phenylhydrazine‐substituted tetronic acid derivatives were established between the 1H nuclear magnetic resonance (NMR) and 13C NMR chemical shifts and the antifungal activity against Fusarium graminearum, Botrytis cinerea, Rhizoctonia… read more here.
Keywords: chemical shifts; nmr chemical; 13c nmr; phenylhydrazine substituted ... See more keywords
Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations
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DOI: 10.1002/mrc.4976
Abstract: Phtalides are secondary metabolites found in several fungi with a wide range of biological activities. A novel phthalide analog was synthesized by Diels–Alder reaction between cyclopentadiene and 3,4‐dichlorofuran‐2(5H)‐one. Quantum mechanical calculations were used in conjunction… read more here.
Keywords: chemical shifts; nmr chemical; synthesis structural; analysis ... See more keywords
Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1H NMR Chemical Shifts.
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DOI: 10.1002/open.201800209
Abstract: As the knowledge of the predominant molecular structure of antioxidant and anticancer flavonoid rutin in solution is very important for understanding the mechanism of action, a quantum chemical investigation of plausible rutin structures including solvent… read more here.
Keywords: nmr chemical; dft calculations; geometry; solution ... See more keywords
Theoretical study of the NMR chemical shift of Xe in supercritical condition
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3600-4
Abstract: In this work we investigate the level of theory necessary for reproducing the non-linear variation of the 129Xe nuclear magnetic resonance (NMR) chemical shift with the density of Xe in supercritical conditions. In detail we… read more here.
Keywords: shift; nmr chemical; chemical shift; electron correlation ... See more keywords
An improved statistical approach for conformational analysis from 13C NMR chemical shifts
Sign Up to like & getrecommendations! Published in 2021 at "Chemometrics and Intelligent Laboratory Systems"
DOI: 10.1016/j.chemolab.2021.104416
Abstract: Abstract In this article we propose an improved statistical approach for the estimation of the mole fraction of each conformer in a given conformational equilibrium from the measured averaged 13C NMR chemical shifts. As each… read more here.
Keywords: chemical shifts; 13c nmr; statistical approach; nmr chemical ... See more keywords
Trends in NMR chemical shifts of d0 transition metal compounds
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Organometallic Chemistry"
DOI: 10.1016/j.jorganchem.2017.03.044
Abstract: Abstract NMR chemical shifts of d 0 transition metal compounds show the following trends: (1) For single-bonded ligands such as M- H , M- C R 3 , M← N R 3 , M- Si… read more here.
Keywords: chemical shifts; nmr chemical; transition metal; shifts transition ... See more keywords
Experimental and DFT evaluation of the 1 H and 13 C NMR chemical shifts for calix[4]arenes
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2017.12.038
Abstract: Abstract The density functional theory is employed to determine the efficiency of 11 exchange-correlation (XC) functionals to compute the 1 H and 13 C NMR chemical shifts of p -tert-butylcalix[4]arene (ptcx4, R 1 = C(CH 3… read more here.
Keywords: chemical shifts; nmr chemical; calix arene; calix arenes ... See more keywords
A theoretical study on 1H/13C/31P NMR chemical shifts, and the correlation between 2JP–H and the electronic structure of different phosphoryl benzamide derivatives
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.01.081
Abstract: Abstract A comprehensive study was performed on 1H/13C/31P NMR chemical shifts (CSs) of some phosphoryl benzamide derivatives (R1C6H5C(O)NHP(O)R2R3), [R1 = CH3, OCH3, NO2, F, Cl, Br and R1, R2 = NHC(CH3)3 or NC4H8O] by the GIAO method to find… read more here.
Keywords: chemical shifts; nmr chemical; study; phosphoryl benzamide ... See more keywords
Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts.
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DOI: 10.1021/acs.inorgchem.1c03453
Abstract: A new benchmark set termed SnS51 for assessing quantum chemical methods for the computation of 119Sn NMR chemical shifts is presented. It covers 51 unique 119Sn NMR chemical shifts for a selection of 50 tin… read more here.
Keywords: 119sn nmr; benchmark study; spin orbit; chemical shifts ... See more keywords