Cargando…

Improving the accuracy of (31)P NMR chemical shift calculations by use of scaling methods

Calculation of (31)P NMR chemical shifts for a series of tri- and tetracoordinate phosphorus compounds using several basis sets and density functional theory (DFT) functionals gave a modest fit to experimental chemical shifts, but an excellent linear fit when plotted against the experimental values....

Descripción completa

Detalles Bibliográficos
Autores principales:	Hersh, William H, Chan, Tsz-Yeung
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2023
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9843238/ https://www.ncbi.nlm.nih.gov/pubmed/36726479 http://dx.doi.org/10.3762/bjoc.19.4

Ejemplares similares

DFT Calculations of (31)P NMR Chemical Shifts in Palladium Complexes
por: Kondrashova, Svetlana A., et al.
Publicado: (2022)

Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of (1)H NMR Chemical Shifts
por: De Souza, Leonardo A., et al.
Publicado: (2018)

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts
por: Yesiltepe, Yasemin, et al.
Publicado: (2022)

An automated framework for NMR chemical shift calculations of small organic molecules
por: Yesiltepe, Yasemin, et al.
Publicado: (2018)

Intrinsic (31)P NMR Chemical Shifts and the Basicities of Phosphate Groups in a Short-Chain Imino Polyphosphate
por: Maki, Hideshi, et al.
Publicado: (2013)

Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes
por: Jin, Xinsheng, et al.
Publicado: (2018)

Identifying Stereoisomers by ab-initio Calculation of Secondary Isotope Shifts on NMR Chemical Shieldings
por: Böhm, Karl-Heinz, et al.
Publicado: (2014)

Chemical shifts-based similarity restraints improve accuracy of RNA structures determined via NMR
por: Lawrence, Chad, et al.
Publicado: (2020)

Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of (13)C chemical shifts
por: Di Micco, Simone, et al.
Publicado: (2013)

Improved reliability, accuracy and quality in automated NMR structure calculation with ARIA
por: Mareuil, Fabien, et al.
Publicado: (2015)

NMR-Based Structural Modeling of Graphite Oxide Using Multidimensional (13)C Solid-State NMR and ab Initio Chemical Shift Calculations
por: Casabianca, Leah B., et al.
Publicado: (2010)

NightShift: NMR shift inference by general hybrid model training - a framework for NMR chemical shift prediction
por: Dehof, Anna Katharina, et al.
Publicado: (2013)

Surface acidity of tin dioxide nanomaterials revealed with (31)P solid-state NMR spectroscopy and DFT calculations
por: Zhang, Wenjing, et al.
Publicado: (2021)

Solvent-Dependent Structures of Natural Products Based on the Combined Use of DFT Calculations and (1)H-NMR Chemical Shifts
por: Mari, Saima H., et al.
Publicado: (2019)

First-Principles Calculation of (1)H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
por: Castro, Abril C., et al.
Publicado: (2020)

The measurement of binding affinities by NMR chemical shift perturbation
por: Hobbs, Billy, et al.
Publicado: (2022)

(129)Xe chemical shift in human blood and pulmonary blood oxygenation measurement in humans using hyperpolarized (129)Xe NMR
por: Norquay, Graham, et al.
Publicado: (2016)

Constant chemical potential approach for quantum chemical calculations in electrocatalysis
por: Schneider, Wolfgang B, et al.
Publicado: (2014)

A pipeline for making (31)P NMR accessible for small- and large-scale lipidomics studies
por: Furse, Samuel, et al.
Publicado: (2021)

Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts
por: Sethio, Daniel, et al.
Publicado: (2020)

Stereochemistry of Complex Marine Natural Products by Quantum Mechanical Calculations of NMR Chemical Shifts: Solvent and Conformational Effects on Okadaic Acid
por: Domínguez, Humberto J., et al.
Publicado: (2014)

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions
por: Strange, Mikkel, et al.
Publicado: (2011)

Carbon-13 NMR chemical shifts in structural and stereochemical analysis
por: Pihlaja, Kalevi
Publicado: (1994)

Temperature dependence of NMR chemical shifts: Tracking and statistical analysis
por: Trainor, Kyle, et al.
Publicado: (2019)

Hydrogen Atomic Positions of O–H···O Hydrogen Bonds in Solution and in the Solid State: The Synergy of Quantum Chemical Calculations with (1)H-NMR Chemical Shifts and X-ray Diffraction Methods
por: Siskos, Michael G., et al.
Publicado: (2017)

How the Metal Ion Affects the (1)H NMR Chemical Shift Values of Schiff Base Metal Complexes: Rationalization by DFT Calculations
por: Butera, Valeria, et al.
Publicado: (2023)

On the Accuracy of the Direct Method to Calculate pK(a) from Electronic Structure Calculations
por: Dutra, Felipe Ribeiro, et al.
Publicado: (2020)

“Invisible” Conformers of an Antifungal Disulfide Protein Revealed by Constrained Cold and Heat Unfolding, CEST-NMR Experiments, and Molecular Dynamics Calculations
por: Fizil, Ádám, et al.
Publicado: (2015)

Detection of Potential TNA and RNA Nucleoside Precursors in a Prebiotic Mixture by Pure Shift Diffusion-Ordered NMR Spectroscopy
por: Islam, Saidul, et al.
Publicado: (2013)

Can quantum-chemical NMR chemical shifts be used as criterion for force-field development
por: Exner, Thomas E, et al.
Publicado: (2014)

DFT Calculations of (1)H NMR Chemical Shifts of Geometric Isomers of Conjugated Linolenic Acids, Hexadecatrienyl Pheromones, and Model Triene-Containing Compounds: Structures in Solution and Revision of NMR Assignments
por: Venianakis, Themistoklis, et al.
Publicado: (2021)

Improving sample classification by harnessing the potential of (1)H-NMR signal chemical shifts
por: Cañueto, Daniel, et al.
Publicado: (2018)

Method development in quantitative NMR towards metrologically traceable organic certified reference materials used as (31)P qNMR standards
por: Weber, Michael, et al.
Publicado: (2014)

Database proton NMR chemical shifts for RNA signal assignment and validation
por: Barton, Shawn, et al.
Publicado: (2012)

NMR Chemical Shift Ranges of Urine Metabolites in Various Organic Solvents
por: Görling, Benjamin, et al.
Publicado: (2016)

(29)Si NMR Chemical Shifts in Crystalline and Amorphous Silicon Nitrides
por: Ponomarev, Ilia, et al.
Publicado: (2018)

Modeling the Structure of Crystalline Alamethicin and Its NMR Chemical Shift Tensors
por: Czernek, Jiří, et al.
Publicado: (2021)

Evaluation of Multi-Objective Optimization Algorithms for NMR Chemical Shift Assignment
por: Maden Yılmaz, Emel, et al.
Publicado: (2021)

Chemical shift transfer: an effective strategy for protein NMR assignment with ARTINA
por: Wetton, Henry, et al.
Publicado: (2023)

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin
por: Suess, Christian J., et al.
Publicado: (2017)

Cannot write session to /tmp/vufind_sessions/sess_2nq6hq380u48jhq6bjvuim2f3f