13C and 15N NMR spectra of high‐energy polyazidocyanopyridines
Sign Up to like & getrecommendations! Published in 2017 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4495
Abstract: 13C and 15N NMR spectra of high‐energy 2,4,6‐triazidopyridine‐3,5‐dicarbonitrile, 2,3,5,6‐tetraazidopyridine‐4‐carbonitrile and 3,4,5,6‐tetraazidopyridine‐2‐carbonitrile are reported. The assignment of signals in the spectra was performed on the basis of density functional theory calculations. The molecular geometries were optimized… read more here.
Keywords: spectra high; high energy; 13c 15n; nmr spectra ... See more keywords
ANATOLIA: NMR software for spectral analysis of total lineshape
Sign Up to like & getrecommendations! Published in 2018 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4689
Abstract: In this paper we present a new fast and free open‐source software package ANATOLIA for the total lineshape analysis of NMR spectra. It performs fitting of experimental 1D NMR spectra based on quantum mechanical formalism.… read more here.
Keywords: analysis; anatolia nmr; nmr spectra; software ... See more keywords
Theoretical study of some λ5‐phosphinines and their NMR spectra
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4926
Abstract: This work was carried out with financial support fromthe Ministerio de Ciencia, Innovacion y Universidades(Project PGC2018‐094644‐B‐C22) and Direccion Generalde Investigacion en Innovacion de la Comunidad deMadrid (PS2018/EMT‐4329 AIRTEC‐CM). Thanks arealso given to the CTI (CSIC)… read more here.
Keywords: theoretical study; chemistry; nmr spectra; study phosphinines ... See more keywords
Site-specific peak intensity ratio (SPIR) from 1D 2H/1H NMR spectra for rapid distinction between natural and synthetic nicotine and detection of possible adulteration
Sign Up to like & getrecommendations! Published in 2019 at "Analytical and Bioanalytical Chemistry"
DOI: 10.1007/s00216-019-02023-6
Abstract: Abstract1H and 2H NMR spectra of 4 natural and synthetic nicotine samples were collected in a non-quantitative way and site-specific 2H/1H peak intensity ratio (SPIR) was calculated for 12 distinct sites of nicotine. Experimental results… read more here.
Keywords: nicotine; synthetic nicotine; site specific; ratio ... See more keywords
Computational study of IR, Raman, and NMR spectra of 4-methylmethcathinone drug
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04658-0
Abstract: Molecular electronic structure, IR, UV, and NMR spectra of the most popular cathinone, known as mephedrone or 4-methylmethcathinone (4-MMC), is studied thoroughly by quantum chemical calculation in terms of the density functional theory (DFT). Geometry… read more here.
Keywords: raman; methylmethcathinone; computational study; nmr spectra ... See more keywords
Automation of peak-tracking analysis of stepwise perturbed NMR spectra
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Biomolecular NMR"
DOI: 10.1007/s10858-017-0088-7
Abstract: We describe a new algorithmic approach able to automatically pick and track the NMR resonances of a large number of 2D NMR spectra acquired during a stepwise variation of a physical parameter. The method has… read more here.
Keywords: peak tracking; tracking analysis; analysis stepwise; stepwise ... See more keywords
Importance of time-ordered non-uniform sampling of multi-dimensional NMR spectra of Aβ1-42 peptide under aggregating conditions.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of biomolecular NMR"
DOI: 10.1007/s10858-019-00235-7
Abstract: Although the order of the time steps in which the non-uniform sampling (NUS) schedule is implemented when acquiring multi-dimensional NMR spectra is of limited importance when sample conditions remain unchanged over the course of the… read more here.
Keywords: time; multi dimensional; nmr spectra; dimensional nmr ... See more keywords
Structures and NMR spectra of short amylose-lipid complexes. Insight using molecular dynamics and DFT quantum chemical calculations.
Sign Up to like & getrecommendations! Published in 2020 at "Carbohydrate polymers"
DOI: 10.1016/j.carbpol.2020.115846
Abstract: It is well established that amylose folds in a helix conformation in presence of lipids. Structural features of such molecular complexes are often analysed using 13C NMR spectroscopy. The large size of amylose used to… read more here.
Keywords: quantum chemical; molecular dynamics; spectra short; nmr spectra ... See more keywords
Relativistic effects in the NMR spectra of compounds containing heavy chalcogens
Sign Up to like & getrecommendations! Published in 2018 at "Mendeleev Communications"
DOI: 10.1016/j.mencom.2018.01.001
Abstract: An accurate and efficient prediction of the NMR spectra of organoelement compounds containing heavy elements is on the cutting edge of the modern chemistry. Reviewed herewith are the relativistic effects provided by heavy chalcogens on… read more here.
Keywords: effects nmr; relativistic effects; nmr spectra; heavy chalcogens ... See more keywords
N-heterocyclic bis-carbene palladium complexes derived from functionalized naphthalimides – Synthesis, Structure elucidation and DFT study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.129944
Abstract: Abstract Two new bis-carbene (Pd(NHC)2Cl2 and Pd(NHC)(NHC`)Br2) complexes derived from substituted 1,8-naphthalimides were synthesized. All complexes were fully characterized by NMR spectra, which indicate trans orientation of the NHC ligands. 1H and 13C NMR spectra… read more here.
Keywords: bis carbene; complexes derived; nhc 2cl2; nmr spectra ... See more keywords
Structure and NMR spectra of bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic acid and its Anhydride
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.131610
Abstract: Abstract Two of the three published sets of 1H and 13C NMR data for bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylic anhydride have been found to actually be those of the corresponding diacid. The NMR spectroscopic distinction between these two compounds… read more here.
Keywords: bicyclo hepta; structure nmr; hepta diene; nmr spectra ... See more keywords