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The Polarization Propagator Approach as a Tool to Study Electronic Molecular Structures from High-Resolution NMR Parameters
(Elsevier, 2013)
Polarization propagators (PP) are powerful theoretical tools that allow carrying out a deep analysis of the electronic mechanisms underlying any molecular response property. The inner projections of the PP and contributions ...
NMR-based identification of metabolites in polar and non-polar extracts of avian liver
(MDPI, 2017-12)
Metabolites present in liver provide important clues regarding the physiological state of an organism. The aim of this work was to evaluate a protocol for high-throughput NMR-based analysis of polar and non-polar metabolites ...
New atropisomers derived from amidinoquinoxaline N-oxides: Synthesis and NMR characterization
(Elsevier Science, 2010-10)
The complete 1H and 13C NMR characterization of some representative examples of five and six-membered amidinoquinoxaline N-oxides 1 with dissymmetric aryl substituents and their methiodides 2 is reported. Compounds 1 were ...
A Multi-standard Approach for GIAO 13C NMR Calculations
(American Chemical Society, 2009-12)
The influence of the reference standard employed in the calculation of 13C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistrymethods and basis sets. After ...
Application of the multi-standard methodology for calculating 1H NMR chemical shifts
(American Chemical Society, 2012-07)
Gauge including atomic orbitals (GIAO)1H NMR chemical shift calculations have been performed for 66 organic compounds at 72 di fferent levels of theory using the multi-standard approach (MSTD) previously developed for 13C ...
Consecutive Queries to Assess Biological Correlation in NMR Metabolomics: Performance of Comprehensive Search of Multiplets over Typical 1D 1H NMR Database Search
(American Chemical Society, 2020-05-25)
NMR-based metabolomics requires proper identification of metabolites to draw conclusions from the system under study. Normally, multivariate data analysis is performed using 1D 1H NMR spectra, and identification of peaks ...
Succinyl-β-cyclodextrin: Influence of the substitution degree on albendazole inclusion complexes probed by NMR
(Elsevier Science, 2018-11)
Succinyl-β-CD derivatives were obtained by green synthesis with degrees of substitution (DS) 1.3 and 2.9. The spray-drying technique was used to obtain albendazole (ABZ):succinyl-β-CD inclusion complexes. Phase solubility ...
New Trends in Field-Cycling NMR Technology
(Royal Society of Chemistry, 2018)
This chapter discusses different aspects related to the evolution and current state of fast field-cycling NMR technology. Technical advances affect NMR in two main ways: by extending and improving the capabilities and ...
Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations
(Elsevier Science, 2018-04)
Herein we describe the synthesis and conformational analysis of a Tröger's base diformanilide whose distinctive NMR spectra was fully assigned via DFT calculations. The complexity of the spectra originated by the presence ...
Structural characterization of strained oxacycles by 13C NMR spectroscopy
(Arkat USA, 2011-02)
The 1H and 13C NMR data of a series of epoxy-and epidioxy-bridged tetrahydropyran derivatives containing the same basic carbon skeleton, are reported. 13C NMR spectroscopy was shown to be useful for structural determination ...