Chemical shift ≈ Chemical shift
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C 1s Peak of Adventitious Carbon Aligns to the Vacuum Level: Dire Consequences for Material's Bonding Assignment by Photoelectron Spectroscopy Open
The C 1s signal from ubiquitous carbon contamination on samples forming during air exposure, so called adventitious carbon (AdC) layers, is the most common binding energy (BE) reference in X‐ray photoelectron spectroscopy studies. We demon…
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Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ <i>d</i> ]thiazole-2(3 <i>H</i> )-imine and its <i>para</i> -substituted derivatives: Solvent and substituent effects Open
Natural bond orbital analysis, salvation, and substituent effects of electron-releasing (–CH 3 , –OH) and electron-withdrawing (–Cl, –NO 2 , –CF 3 ) groups at para positions on the molecular structure of synthesized 3-phenylbenzo[ d ]thiaz…
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NMR Chemical Shifts of Trace Impurities: Industrially Preferred Solvents Used in Process and Green Chemistry Open
The 1H and 13C NMR chemical shifts of 48 industrially preferred solvents in six commonly used deuterated NMR solvents (CDCl3, acetone-d6, DMSO-d6, acetonitrile-d3, methanol-d4, and D2O) are reported. This work supplements the compilation o…
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Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table Open
Chemical shifts present crucial information about an NMR spectrum. They show the influence of the chemical environment on the nuclei being probed. Relativistic effects caused by the presence of an atom of a heavy element in a compound can …
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Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra Open
We present a composite procedure for the quantum‐chemical computation of spin–spin‐coupled 1 H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by …
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Understanding Chemical versus Electrostatic Shifts in X-ray Photoelectron Spectra of Organic Self-Assembled Monolayers Open
The focus of the present article is on understanding the insight that X-ray photoelectron spectroscopy (XPS) measurements can provide when studying self-assembled monolayers. Comparing density functional theory calculations to experimental…
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Effects of Halogen, Chalcogen, Pnicogen, and Tetrel Bonds on IR and NMR Spectra Open
Complexes were formed pairing FX, FHY, FH2Z, and FH3T (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) with NH3 in order to form an A⋯N noncovalent bond, where A refers to the central atom. Geometries, energetics, atomic charg…
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Liquid-state NMR spectroscopy for complex carbohydrate structural analysis: A hitchhiker's guide Open
Structural determination of carbohydrates is mostly performed by liquid-state NMR, and it is a demanding task because the NMR signals of these biomolecules explore a rather narrow range of chemical shifts, with the result that the resonanc…
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Alumina: discriminative analysis using 3D correlation of solid-state NMR parameters Open
This review showcases how27Al MQMAS NMR in combination with 3D correlation of the chemical shift and quadrupolar parameters, enables unambiguously identifying and assigning alumina phases (e.g.transition alumina's α, χ, κ, θ, γ, δ, η, ρ), …
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RETRACTED: Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR,FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies Open
Extensive quantum chemical calculation have been carried out to investigate the Fourier Transform Infrared(FT-IR), Fourier Transform Raman(FT-RAMAN) and Nuclear magnetic resonance(NMR), and Ultra Violet-Visible(UV-vis) spectra of 2-(4-Cyan…
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Interrogating the Lewis Acidity of Metal Sites in Beta Zeolites with <sup>15</sup>N Pyridine Adsorption Coupled with MAS NMR Spectroscopy Open
The Lewis acidity of isolated framework metal sites in Beta zeolites was characterized with 15N isotopically labeled pyridine adsorption coupled with magic-angle spinning nuclear magnetic resonance (MAS NMR) spectroscopy. The 15N chemical …
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Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations Open
The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron diffraction and solid-state NMR spectroscopy, and is known to consist of varying proportions of two allomorphs, Iα and …
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Current NMR Techniques for Structure-Based Drug Discovery Open
A variety of nuclear magnetic resonance (NMR) applications have been developed for structure-based drug discovery (SBDD). NMR provides many advantages over other methods, such as the ability to directly observe chemical compounds and targe…
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Real-time prediction of <sup>1</sup> H and <sup>13</sup> C chemical shifts with DFT accuracy using a 3D graph neural network Open
From quantum chemical and experimental NMR data, a 3D graph neural network, CASCADE, has been developed to predict carbon and proton chemical shifts. Stereoisomers and conformers of organic molecules can be correctly distinguished.
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Substituent Effects on the [N–I–N]<sup>+</sup> Halogen Bond Open
We have investigated the influence of electron density on the three-center [N-I-N](+) halogen bond. A series of [bis(pyridine)iodine](+) and [1,2-bis((pyridine-2-ylethynyl)benzene)iodine](+) BF4(-) complexes substituted with electron withd…
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Molecules with ALMA at Planet-forming Scales (MAPS) III: Characteristics\n of Radial Chemical Substructures Open
The Molecules with ALMA at Planet-forming Scales (MAPS) Large Program\nprovides a detailed, high resolution (${\\sim}$10-20 au) view of molecular line\nemission in five protoplanetary disks at spatial scales relevant for planet\nformation.…
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Metathesis Activity Encoded in the Metallacyclobutane Carbon-13 NMR Chemical Shift Tensors Open
Metallacyclobutanes are an important class of organometallic intermediates, due to their role in olefin metathesis. They can have either planar or puckered rings associated with characteristic chemical and physical properties. Metathesis a…
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Evaluation of the Factors Impacting the Accuracy of <sup>13</sup>C NMR Chemical Shift Predictions using Density Functional Theory—The Advantage of Long-Range Corrected Functionals Open
The various factors influencing the accuracy of 13C NMR calculations using density functional theory (DFT), including the basis set, exchange-correlation (XC) functional, and isotropic shielding calculation method, are evaluated. A wide se…
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Probing initial transient oligomerization events facilitating Huntingtin fibril nucleation at atomic resolution by relaxation-based NMR Open
The N-terminal region of the huntingtin protein, encoded by exon-1, comprises an amphiphilic domain (htt NT ), a polyglutamine (Q n ) tract, and a proline-rich sequence. Polyglutamine expansion results in an aggregation-prone protein respo…
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Recent Advances in Multinuclear NMR Spectroscopy for Chiral Recognition of Organic Compounds Open
Nuclear magnetic resonance (NMR) is a powerful tool for the elucidation of chemical structure and chiral recognition. In the last decade, the number of probes, media, and experiments to analyze chiral environments has rapidly increased. Th…
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Prediction of chemical shift in NMR: A review Open
Calculation of solution‐state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data‐driven (sometimes called empirical ) methods leverage databases…
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<i>ff14IDPs</i> force field improving the conformation sampling of intrinsically disordered proteins Open
Intrinsically disordered proteins are proteins which lack of specific tertiary structure and unable to fold spontaneously without the partner binding. These intrinsically disordered proteins are found to associate with various diseases, su…
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General Protocol for the Accurate Prediction of Molecular <sup>13</sup> C/ <sup>1</sup> H NMR Chemical Shifts via Machine Learning Augmented DFT Open
An accurate prediction of NMR chemical shifts at affordable computational cost is very important for different types of structural assignments in experimental studies. Density functional theory (DFT) and gauge-including atomic orbital (GIA…
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Study of protein folding under native conditions by rapidly switching the hydrostatic pressure inside an NMR sample cell Open
Significance Development of specialized instrumentation enables rapid switching of the hydrostatic pressure inside an operating NMR spectrometer. This technology allows observation of protein signals during the repeated folding process. Ap…
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Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via <sup>17</sup>O NMR and DFT Calculations Open
Experimental techniques that probe the local environment around O in paramagnetic Li-ion cathode materials are essential in order to understand the complex phase transformations and O redox processes that can occur during electrochemical d…
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Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective Open
The principal intent of this Perspective is to review the mechanisms that are responsible for the shifts of binding energies, ΔBE, observed in x-ray photoelectron spectroscopy (XPS) measurements and so to relate the shifts to the electroni…
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Variable Temperature and Pressure Operando MAS NMR for Catalysis Science and Related Materials Open
The characterization of catalytic materials under working conditions is of paramount importance for a realistic depiction and comprehensive understanding of the system. Under such relevant environments, catalysts often exhibit properties o…
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NMR Crystallography of a Carbanionic Intermediate in Tryptophan Synthase: Chemical Structure, Tautomerization, and Reaction Specificity Open
Carbanionic intermediates play a central role in the catalytic transformations of amino acids performed by pyridoxal-5'-phosphate (PLP)-dependent enzymes. Here, we make use of NMR crystallography-the synergistic combination of solid-state …
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Unlocking Structural Diversity in Gold(III) Hydrides: Unexpected Interplay of <i>cis</i>/<i>trans</i>-Influence on Stability, Insertion Chemistry, and NMR Chemical Shifts Open
The synthesis of new families of stable or at least spectroscopically observable gold(III) hydride complexes is reported, including anionic cis-hydrido chloride, hydrido aryl, and cis-dihydride complexes. Reactions between (C^C)AuCl(PR3) a…
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Intramolecular Hydrogen Bonding Involving Organic Fluorine: NMR Investigations Corroborated by DFT-Based Theoretical Calculations Open
The combined utility of many one and two dimensional NMR methodologies and DFT-based theoretical calculations have been exploited to detect the intramolecular hydrogen bond (HB) in number of different organic fluorine-containing derivative…