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
Structural characteristics and pyrolysis behaviors of huadian oil shale kerogens using solid-state 13C NMR, Py-GCMS and TG
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Thermal Analysis and Calorimetry"
DOI: 10.1007/s10973-017-6667-8
Abstract: The chemical structure of fossil fuel has a significant effect on its pyrolysis. Present work studied the relevance of chemical structure and pyrolysis characteristics of three Huadian oil shale kerogens by using 13C NMR, Py-GCMS… read more here.
Keywords: 13c nmr; pyrolysis; structure; oil shale ... See more keywords
Characterization of some African tropical heartwood lignins by 1D 13C and 1H-NMR: molecular structure and hydroxyl groups’ distribution
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the Indian Academy of Wood Science"
DOI: 10.1007/s13196-019-00239-8
Abstract: In order to understand the potential of some tropical hardwood wastes as source of utilizable lignins, the chemical structure of acetylated dioxane acid lignins from Testulea gabonensis Pellegr (T. gabonensis), Julbernardia pellegriniana (J. pellegriniana), Aucoumea… read more here.
Keywords: 13c nmr; pellegriniana; gabonensis; hydroxyl ... See more keywords
Non-destructive and direct determination of the degree of substitution of carboxymethyl cellulose by HR-MAS 13C NMR spectroscopy.
Sign Up to like & getrecommendations! Published in 2017 at "Carbohydrate polymers"
DOI: 10.1016/j.carbpol.2017.03.097
Abstract: We report on the direct assessment of the degree of substitution (DS) of carboxymethyl cellulose (CMC) by High Resolution Magic Angle Spinning (HR-MAS) 13C NMR spectroscopy. The method is applied to industrial CMCs with low… read more here.
Keywords: degree substitution; 13c nmr; substitution carboxymethyl; method ... 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
How regioisomeric fullerene C60 bis-cycloadducts can be distinguished with 13C NMR? Quantum-chemical assessment and empirical correction
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.04.014
Abstract: Abstract In this work, we propose a theoretical approach to distinguish fullerene C60 bis-cycloadducts with identical addends giving the same number of 13C NMR signals of sp2 fullerene carbon atoms. Trans-1 C60 bis-cycloadducts, including those… read more here.
Keywords: c60 bis; fullerene c60; 13c nmr; bis ... See more keywords
Molecular structure characterization of low-medium rank coals via XRD, solid state 13C NMR and FTIR spectroscopy
Sign Up to like & getrecommendations! Published in 2020 at "Fuel"
DOI: 10.1016/j.fuel.2020.117038
Abstract: Abstract In-depth understanding of coal molecular structures is crucial to the clean and efficient coal conversion, as they are the dominant factors determining the reactivity and reaction behaviors of coals in thermal conversions such as… read more here.
Keywords: solid state; 13c nmr; xrd solid; spectroscopy ... See more keywords
Composite-pulse and partially dipolar dephased multiCP for improved quantitative solid-state 13C NMR.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of magnetic resonance"
DOI: 10.1016/j.jmr.2017.10.010
Abstract: Improved multiple cross polarization (multiCP) pulse sequences for quickly acquiring quantitative 13C NMR spectra of organic solids are presented. Loss of 13C magnetization due to imperfect read-out and storage pulses in multiCP has been identified… read more here.
Keywords: 13c nmr; pulse partially; multicp; composite pulse ... See more keywords
Isolation, spectroscopic and density functional theory of two withanolide glycosides
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.09.078
Abstract: Abstract Spectroscopic studies-based on 1D (1H NMR, 13C NMR), 2D-NMR (COSY, HMBC, HSQC), UV–visible, FTIR techniques and quantum chemical studies established on the density functional theory (DFT) were carried out for the natural withanolide glycosides,… read more here.
Keywords: withanolide glycosides; withanolide; density functional; 13c nmr ... See more keywords
Experimental and theoretical investigations of novel synthesized organo-silane compounds and modified mesoporous silica materials
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.11.047
Abstract: Abstract In this study, the novel compounds (2,5-dimethoxy-methanimine propyltriethoxysilane; S1 and 3-ethoxy-salicylaldimine propyltriethoxysilane; S2) derived from aminopropyltriethoxysilane (APTES) were synthesized by a simple and facile approach in order to modify mesoporous silica (MS) surface. Characterization… read more here.
Keywords: 13c nmr; experimental theoretical; mesoporous silica; elemental analysis ... See more keywords
Software-assisted methodology for complete assignment of 1H and 13C NMR data of poorly functionalized molecules: The case of the chemical marker diterpene ent‑copalic acid.
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.129439
Abstract: Abstract This work describes a methodology for the complete assignment of 1H and 13C NMR data of poorly functionalized molecules through spectral simulations conducted with computer programs available for free. We have been able to… read more here.
Keywords: methodology; 13c nmr; assignment; complete assignment ... See more keywords