Search results for "NMR"

EFFECT OF METALS ON THE DYNAMICS OF WATER AT THE BIOCHAR SOLID-LIQUID INTERFACE

2014

Previous studies revealed that water molecules are hooked to biochar surfaces through unconventional hydrogen bonds (De Pasquale et al., 2012; Conte et al., 2013). Next question to answer is how metals can affect water mobility as they are adsorbed on biochar surface. To this aim, an orchard pruning char obtained by pyrolysis at 500°C was treated with solutions of Cu(II), Cr(VI) and Cu(II)+Cr(VI). Two different types of water can be recognized in BC. Namely, a fast relaxing water (T1 = 99 ms) is differentiated by a slow relaxing one (T 1= 233 ms). The former is made by molecules interacting with biochar surface through formation of the unconventional Hbonds previously identified (De Pasqual…

USE OF BIOCHAR FOR INORGANIC CONTAMINANTS REMEDIATION

2013

Anthropogenic activities alter the natural flow of materials and introduce novel chemicals into the environment thereby causing serious soil and water pollution Indeed, many industries produce aqueous effluents containing toxic substances, especially heavy metals The presence of these contaminants in the environment is a great issue because of their toxicity and bioaccumulation ability which affect human life and the environment Various physicochemical and biological techniques have been used to remove the heavy metals from waste waters, including chemical precipitation, ion exchange, chemical coagulation, electrolytic methods, membrane processes, and adsorption Biochar is a carbonaceous ma…

Regeneration of cellulose by water addition to phosphoric acid/cellulose mixture

2013

In the last years, phosphoric acid has been increasingly considered as a simple and economic solvent for cellulose pretreatment before its degradation to glucose. Cellulose swells in 71–80% phosphoric acid solutions, whereas at higher H3PO4 concentrations dissolution appears to occur. In addition, it is reported that regenerated cellulose is more easily fermentable to bioethanol. The aim of the present study was to elucidate the mechanism for cellulose regeneration following treatment with phosphoric acid at room temperature. CPMAS 13C NMR spectra revealed a downfield shift of the 13C NMR signals from the regenerated cellulose as compared to the crystalline one. CPMAS 31P NMR spectroscopy s…

Differentiation among dairy products by combination of fast field cycling NMR relaxometry data and chemometrics

2021

A set of commercial milk and Sicilian cheeses was analysed by a combination of fast field cycling (FFC) nuclear magnetic resonance (NMR) relaxometry and chemometrics. The NMR dispersion (NMRD) curves were successfully analysed with a mathematical model applied on Parmigiano-Reggiano (PR) cheese. Regression parameters were led back to the molecular components of cheeses (water trapped in casein micelles, proteins and fats) and milk samples (water belonging to hydration shells around dispersed colloidal particles of different sizes and bulk water). The application of chemometric analysis on relaxometric data enabled differentiating milk from cheeses and revealing differences within the two sa…

A magnetic look into the protecting layer of Au25 clusters

2016

The field of molecular metal clusters protected by organothiolates is experiencing a very rapid growth. So far, however, a clear understanding of the fine interactions between the cluster core and the capping monolayer has remained elusive, despite the importance of the latter in interfacing the former to the surrounding medium. Here, we describe a very sensitive methodology that enables comprehensive assessment of these interactions. Pulse electron nuclear double resonance (ENDOR) was employed to study the interaction of the unpaired electron with the protons of the alkanethiolate ligands in four structurally related paramagnetic Au25(SR)0 18 clusters (R ¼ ethyl, propyl, butyl, 2-methylpro…

3He NMR: from free gas to its encapsulation in fullerene

2013

The 3He nuclear magnetic shieldings were calculated for single helium atom, its dimer, simple models of fullerene cages (He@Cn), and single wall carbon nanotubes. The performances of several levels of theory (HF, MP2, DFT-VSXC, CCSD, CCSD(T), and CCSDT) were tested. Two sets of polarization-consistent basis sets were used (pcS-n and aug-pcS-n), and an estimate of 3He nuclear magnetic shieldings in the complete basis set limit using a two-parameter fit was established. Theoretical 3He results reproduced accurately previously reported theoretical values for helium gas, dimer, and helium probe inside several fullerene cages. Excellent agreement with experimental values was achieved. 3He nuclea…

Complete 1H, 13C{1H}, and 31P NMR Spectral Parameters of Some Pyrophosphates

2017

The 1H, 13C{1H}, and 31P NMR spectral parameters of some pyrophosphates were determined in CDCl3. The most complicated 1H spectrum can be solved fully only as (A3MN)R6XX′R6′(MNA3)′, where R6 (= ―N(CH3)2) is coupled only to phosphorus (X). Second-order coupling between phosphorus was found and solved with iterative analysis. A signal shape of one of the carbon resonance cannot be explained only with couplings. Explanation for exceptional shape was searched from molecular modeling results. peerReviewed

Aminobis- ja diaminotetrafenolien syntetisointi ja käyttö kahden- ja kolmenarvoisten metallikationien kompleksoinnissa

2008

Phase-selective low molecular weight organogelators derived from allylated D-mannose

2022

In the last decades, synthesis and design of low molecular weight organogelators has gained increasing attention due to their versatile use in, for example, cosmetics, biomedicine and oil spill remediation. In this work, three potential gelators have been prepared from allylated d-mannose. Both the gelators and the corresponding gels formed were thoroughly characterized by crystallography, FTIR spectroscopy, SEM, rheometry and NMR spectroscopy, in solution and in solid state. The results showed that two of the compounds phase-selectively form gels with hydrocarbon solvents. The most promising gelator compound is alkene terminated, with the unsaturated end functionality not critical for gel …

1H NMR-Based Metabolomics to Assess the Impact of Soil Type on the Chemical Composition of Nero d’Avola Red Wines

2023

: In this study, the soil effect on the micro-component composition of Nero d'Avola wines obtained from different locations was investigated through 1H NMR-based metabolomics. Two different approaches were applied: the targeted (TA) and the non-targeted one (NTA). The former differentiated the wines by profiling (i.e., by identifying and quantifying) a number of different metabolites. The latter provided wine fingerprinting by processing the entire spectra with multivariate statistical analysis. NTA also allowed investigation of the hydrogen bond network inside wines via the analysis of 1H NMR chemical shift dispersions. Results showed that the differences among wines were due not only to t…