Search results for "NMR"

Competitive relaxation processes of oxygen deficient centers in silica

2003

Physical review / B 67, 033202 (2003). doi:10.1103/PhysRevB.67.033202

Characterization of water mobility in dry and wetted roasted coffee using low-field proton nuclear magnetic resonance

2007

Abstract Roasted and ground coffee was studied by low-field 1 H nuclear magnetic resonance at various water contents and temperatures. The spin–spin relaxation times ( T 2 ) were measured with single pulse free induction decay (FID) and Carr–Purcell–Meiboom–Gill (CPMG) sequences. Four relaxing components were distinguished: the solid population was observed with FID sequence at T 2s ∼9 μs; the other three populations, measured with the CPMG sequence, corresponded to an apolar phase, the coffee oil, and two polar phases. The two polar populations, observed at T 2m ∼6 ms and ∼27 ms (for coffee with 50% water content at 90 °C) were attributed to water in cell wall polymers and in water filling…

SAN plot: A graphical representation of the signal, noise, and artifacts content of spectra

2019

The signal-to-noise ratio is an important property of NMR spectra. It allows to compare the sensitivity of experiments, the performance of hardware, etc. Its measurement is usually done in a rudimentary manner involving manual operation of selecting separately a region of the spectrum with signal and noise, respectively, applying some operation and returning the signal-to-noise ratio. We introduce here a simple method based on the analysis of the distribution of point intensities in one- and two-dimensional spectra. The signal/artifact/noise plots, (SAN plots) allows one to present in a graphical manner qualitative and quantitative information about spectra. It will be shown that besides me…

Cytotoxic activity of several ent-kaurane derivatives of atractyligenin. Synthesis of unreported diterpenic skeleton by chemical rearrangement

2022

Atractyloside, carboxyatractyloside, their aglycon atractyligenin, and several synthetic derivatives were tested and found to be active against a panel of human tumor cell lines. Atractyligenin was subjected to oxidation, bromination, and elimination reactions, obtaining several compounds. A singular skeleton was synthesized by chemical rearrangement starting from 3 beta-bromo-2,15-diketoatractyligenin methyl ester. The synthesized compounds resulted active against all cell lines tested. In particular, 15-ketoatractyligenin methyl ester and 3 beta bromo-2,15-diketoatractyligenin methyl ester resulted the most active with IC50 values of 0.427 and 0.723 mu M against A375 melanoma cell line. E…

Chiral donor–π-acceptor azobenzene dyes

2009

Abstract Four chiral donor–π-acceptor azobenzene dye conjugates were synthesized and characterized. Chiral moieties, namely (S)-(+)-2-(6-methoxy-2-naphthyl)propionic acid (naproxen) and (S)-2-aminopropionic acid ( l -alanine), were attached to either the donor end or the acceptor site of the azo compound using ester or amide bonds, respectively. The structures of the molecules were verified using 1H NMR, 13C NMR and ESI TOF mass spectrometry; spectral properties were evaluated with UV–vis and CD spectrometry whilst thermal stability was determined by TGA. The compounds displayed a broad absorption maximum in the visible region between 433 and 483 nm. All compounds showed relatively high the…

Metabolomics of Human Amniotic Fluid and Maternal Plasma during Normal Pregnancy

2016

Metabolic profiles of amniotic fluid and maternal blood are sources of valuable information about fetus development and can be potentially useful in diagnosis of pregnancy disorders. In this study, we applied 1H NMR-based metabolic profiling to track metabolic changes occurring in amniotic fluid (AF) and plasma (PL) of healthy mothers over the course of pregnancy. AF and PL samples were collected in the 2nd (T2) and 3rd (T3) trimester, prolonged pregnancy (PP) until time of delivery (TD). A multivariate data analysis of both biofluids reviled a metabolic switch-like transition between 2nd and 3rd trimester, which was followed by metabolic stabilization throughout the rest of pregnancy proba…

Crystal and molecular structure studies of (Z)-N-methyl-C-4-substituted phenyl nitrones by XRD, DFT, FTIR and NMR methods

2017

Abstract (Z)-N-methyl-C-4-substituted phenyl nitrones –O+N(Me)=C(H)R (Z-2a R = 4-ClC6H4, Z-2b R = 4-NO2C6H4, Z-2c R = 4-CH3OC6H4) were synthesized and characterized by elemental analyses, FTIR, 1H, 13C and DEPT-135 NMR spectroscopy and also by single crystal X-ray diffraction (in the case of Z-2a and Z-2b). The geometries of the nitrone molecules Z-2a, Z-2b and Z-2c and their E-isomers; (E)-N-methyl-C-4-chlorophenyl nitrone E-2a, (E)-N-methyl-C-4-nitrophenyl nitrone E-2b and (E)-N-methyl-C-4-methoxyphenyl nitrone E-2c were optimized using density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The theoretical vibrational frequencies obtained by DFT calculations are in go…

Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

2018

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

Indagini NMR su legni moderni ed antichi

2007

Ab initio calculations of the atomic and electronic structure of BaZrO3 (111) surfaces

2013

Abstract The paper presents and discusses the results of calculations of surface relaxations and energetics for the polar (111) surface of BaZrO 3 using a hybrid B3LYP description of exchange and correlation. On the (111) surface, both Zr- and BaO 3 -terminations were analyzed. For both Zr and BaO 3 -terminated BaZrO 3 (111) surface upper layer atoms, with the sole exception of BaO 3 -terminated surface Ba atoms, relax inwards. The Zr-terminated BaZrO 3 (111) surface second layer Ba atoms exhibit the strongest relaxation between all Zr and BaO 3 -terminated BaZrO 3 (111) surface atoms. The calculated surface relaxation energy for Zr-terminated BaZrO 3 (111) surface is almost fifteen times l…