Structure of Neutral Molecules and Monoanions of Selected Oxopurines in Aqueous Solutions As Studied by NMR Spectroscopy and Theoretical Calculations

2011 ◽  
Vol 115 (10) ◽  
pp. 2057-2064 ◽  
Author(s):  
Katarzyna Dybiec ◽  
Sergey Molchanov ◽  
Adam Gryff-Keller
Keyword(s):  
Nmr Spectroscopy ◽  
Aqueous Solutions ◽  
Theoretical Calculations

Novel triazole-based fluorescent probes for Pd2+ in aqueous solutions: design, theoretical calculations and imaging

The Analyst ◽  
2013 ◽  
Vol 138 (21) ◽  
pp. 6632 ◽  
Author(s):  
Ji-Ting Hou ◽  
Kun Li ◽  
Kang-Kang Yu ◽  
Mei-Zhen Ao ◽  
Xin Wang ◽  
...  
Keyword(s):  
Aqueous Solutions ◽  
Fluorescent Probes ◽  
Theoretical Calculations

Inside Back Cover:2H and139La NMR Spectroscopy in Aqueous Solutions at Geochemical Pressures (Angew. Chem. Int. Ed. 51/2015)

2015 ◽  
Vol 54 (51) ◽  
pp. 15585-15585
Author(s):  
Gerardo Ochoa ◽  
Corey D. Pilgrim ◽  
Michele N. Martin ◽  
Christopher A. Colla ◽  
Peter Klavins ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Aqueous Solutions ◽  
Back Cover

Comparison of cis and trans-Platinum Mononucleobase Compounds with DNA and Protein Models

2008 ◽  
Vol 61 (9) ◽  
pp. 694 ◽  
Author(s):  
Joseph V. Strukl ◽  
Queite A. de Paula ◽  
Xiaohong Yang ◽  
Yun Qu ◽  
Nicholas P. Farrell
Keyword(s):  
Nmr Spectroscopy ◽  
Antiviral Activity ◽  
Aqueous Solutions ◽  
Guanosine Monophosphate ◽  
Molar Ratio ◽  
Trans Isomers ◽  
Specific Proteins ◽  
Low Cytotoxicity ◽  
Cis And Trans ◽  
Protein Models

Reactions of 5′-guanosine monophosphate (5′-GMP) and N-acetylmethionine (N-ac-l-Met) with the mononucleobase compounds, cis-[PtCl(L)n(9-EtGH)]+ (L = NH3, 4-pic, n = 2; L = en, n = 1) in a 1:1 molar ratio have been studied in aqueous solutions at pH 7.3 using 1H and 195Pt NMR spectroscopy. There is a high kinetic preference for sulfur over nitrogen binding. These results are compared with the trans isomers. Based on low cytotoxicity and a high sulfur/nitrogen preference the cis isomers may also present suitable features for antiviral activity through interaction with specific proteins.

Synthesis of 4-Aryl-3(5)-(2-hydroxyphenyl)pyrazoles by Reaction of Isoflavones and their 4-Thio Analogues with Hydrazine Derivatives

2007 ◽  
Vol 60 (12) ◽  
pp. 905 ◽  
Author(s):  
Albert Lévai ◽  
Artur M. S. Silva ◽  
José A. S. Cavaleiro ◽  
José Elguero ◽  
Ibon Alkorta ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Hydrazine Hydrate ◽  
1H Nmr ◽  
Theoretical Calculations ◽  
Intramolecular Hydrogen Bonds ◽  
Nmr Study ◽  
Intramolecular Hydrogen ◽  
New Compounds

4-Aryl-3(5)-2-(hydroxyphenyl)pyrazoles have been prepared by the reaction of isoflavones and their 4-thio analogues with hydrazine hydrate and phenylhydrazine in hot pyridine. The reaction mechanism for the formation of these pyrazoles is discussed. All the new compounds have been fully characterized by NMR spectroscopy. In [D6]DMSO, a 1H NMR study allows observation of the presence of both pyrazole annular tautomers, due to the presence of intramolecular hydrogen bonds in each tautomer (OH···N and NH···O). Theoretical calculations have been carried out on tautomers and conformers of compounds 20 (3(5)-(2-hydroxy-4-methoxyphenyl)-5(3)-methyl-4-phenylpyrazole) and 21 (3(5)-(2-hydroxy-4-methoxyphenyl)-4-(2-methoxyphenyl)-5(3)-methylpyrazole), including the absolute shieldings (GIAO/B3 LYP/6–311++G**) of 21.

scholarly journals Zero- to Ultralow-Field NMR Spectroscopy of Small Biomolecules

2020 ◽  
Author(s):  
Piotr Put ◽  
Szymon Pustelny ◽  
Dmitry Budker ◽  
Emmanuel Druga ◽  
Tobias Sjolander ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Aqueous Solutions ◽  
Transverse Magnetic ◽  
Zero Field ◽  
Analytical Technique ◽  
Indirect Assessment ◽  
Non Invasive ◽  
Analytical Potential ◽  
Relaxation Studies ◽  
Small Biomolecules

<p>Nuclear magnetic resonance (NMR) spectroscopy is a well-established analytical technique used to study chemicals and their transformations. However, high-eld NMR spectroscopy necessitates advanced infrastructure and even cryogen-free benchtop NMR spectrometers cannot be readily assembled from commercially available components. We demonstrate construction of a portable zero-field NMR spectrometer employing a commercially available magnetometer and investigate its applications in analytical chemistry. In particular, <i>J</i>-spectra of small representative biomolecules [<sup>13</sup>C]-formic acid, [1-<sup>13</sup>C]-glycine, [2,3-<sup>13</sup>C]-fumarate, and [1-<sup>13</sup>C]-D-glucose were acquired and an approach relying on the presence of a transverse magnetic eld during the detection was investigated for relaxometry purposes. We found that water relaxation time strongly depends on the concentration of dissolved D-glucose in the range of 1-10 mM suggesting opportunities for indirect assessment of glucose concentration in aqueous solutions. Extending analytical capabilities of zero-field NMR to aqueous solutions of simple biomolecules (aminoacids, sugars and metabolites) and relaxation studies of aqueous solutions of glucose highlight the analytical potential of non-invasive and portable ZULF NMR sensors for applications outside of research laboratories.</p>

scholarly journals Silacyclohexanes, Sila(hetero)cyclohexanes and Related Compounds: Structure and Conformational Analysis

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1624 ◽  
Author(s):  
Bagrat A. Shainyan
Keyword(s):  
Nmr Spectroscopy ◽  
Electron Diffraction ◽  
Low Temperature ◽  
Conformational Analysis ◽  
Gas Phase ◽  
Theoretical Calculations ◽  
Gas Electron Diffraction ◽  
Experimental Measurements ◽  
Related Compounds

Conformational analysis of Si-mono- and Si,Si-disubstituted silacyclohexanes as well as their analogues with a heteroatom(s) in the ring is reviewed with the focus on the recent results. Experimental measurements in the gas phase (gas electron diffraction, GED) and low temperature NMR spectroscopy (LT NMR) on 1H, 13C and 29Si nuclei are described along with theoretical calculations at the DFT and MP2 levels of theory. Structural and conformational specific features are shown to be principally different from those of the carbon predecessors—the corresponding cyclohexanes, oxanes, thianes and piperidines. The role of various effects (steric, hyperconjugation, stereoelectronic, electrostatic) is demonstrated.

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