Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations

2013 ◽  
Vol 42 (32) ◽  
pp. 11497 ◽  
Author(s):  
Brenno A. D. Neto ◽  
Barbara F. L. Viana ◽  
Thyago S. Rodrigues ◽  
Priscila M. Lalli ◽  
Marcos N. Eberlin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Copper Complexes ◽  
Theoretical Calculations ◽  
Phase Behaviour ◽  
X Ray

Near-Edge X-ray Absorption Mass Spectrometry of a Gas-Phase Peptide

2012 ◽  
Vol 116 (44) ◽  
pp. 10745-10751 ◽  
Author(s):  
O. González-Magaña ◽  
G. Reitsma ◽  
M. Tiemens ◽  
L. Boschman ◽  
R. Hoekstra ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
X Ray ◽  
X Ray Absorption

A study of the gas-phase behaviour of [Os6(CO)18] and its high yield synthesis using UV laser desorption/ionisation mass spectrometry

1999 ◽  
Vol 2 (12) ◽  
pp. 587-590 ◽  
Author(s):  
William J Dollard ◽  
Paul J Dyson ◽  
Tony Jackson ◽  
Brian F.G Johnson ◽  
J.Scott McIndoe ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Laser Desorption ◽  
Phase Behaviour ◽  
High Yield ◽  
Uv Laser ◽  
Ionisation Mass Spectrometry ◽  
Ionisation Mass

Mass Spectrometry as a Tool for the Determination of Heats of Tautomerization of Thioamides in the Gas Phase

2005 ◽  
Vol 11 (1) ◽  
pp. 53-63 ◽  
Author(s):  
P.E. Allegretti ◽  
C.B. Milazzo ◽  
J.J.P. Furlong
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Electron Energy ◽  
Temperature Effects ◽  
Mass Spectra ◽  
Theoretical Calculations ◽  
Neutral Species ◽  
Empirical Results ◽  
Semi Empirical

Tautomerism of several thioamides was studied by mass spectrometry. The analysis of the corresponding mass spectra allowed some fragmentations to be assigned to specific tautomers and heats of tautomerization to be determined through temperature effects and electron energy studies. Experimental determinations were strongly supported by theoretical calculations. AM1 semi-empirical results indicate that the thioamide–thioimidol equilibrium can be studied by mass spectrometry. Also, additional evidence was obtained regarding tautomerism occurrence between neutral species.

Water-soluble Bis(thiosemicarbazonato)copper(II) Complexes

2011 ◽  
Vol 64 (3) ◽  
pp. 244 ◽  
Author(s):  
Gojko Buncic ◽  
James L. Hickey ◽  
Christine Schieber ◽  
Jonathan M. White ◽  
Peter J. Crouch ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Cyclic Voltammetry ◽  
Nmr Spectroscopy ◽  
Cellular Uptake ◽  
Copper Complexes ◽  
Electrochemical Behaviour ◽  
Water Soluble ◽  
X Ray ◽  
X Ray Crystallography ◽  
Reversible Redox

The synthesis of four new water-soluble bis(thiosemicarbazone) ligands and their copper(ii) complexes is presented and their potential to be new ligands for copper radiopharmaceuticals is discussed. The ligands and complexes have been characterized by a combination of NMR spectroscopy, mass spectrometry, and X-ray crystallography. The electrochemical behaviour of two of the copper(ii) complexes was investigated by cyclic voltammetry and revealed that both complexes exhibited a quasi-reversible redox process attributed to a CuII/CuI process. Two of the new ligands were radiolabelled with positron-emitting 64Cu with a view to assessing their potential as ligands that bind radioactive copper isotopes for application in diagnostic radiopharmaceuticals. The cellular uptake of the copper complexes was investigated in SH-SY5Y cells.

Tautomerism of uracil and related compounds: A mass spectrometry study

2017 ◽  
Vol 24 (2) ◽  
pp. 214-224 ◽  
Author(s):  
Diego D Colasurdo ◽  
Matías N Pila ◽  
Dacio A Iglesias ◽  
Sergio L Laurella ◽  
Danila L Ruiz
Keyword(s):  
Mass Spectrometry ◽  
Gas Phase ◽  
Mass Spectra ◽  
Tautomeric Form ◽  
Ion Trap ◽  
Theoretical Calculations ◽  
Ion Trap Mass Spectrometry ◽  
Mass Spectrometry Study ◽  
Related Compounds ◽  
Substituted Uracils

It has been demonstrated that uracil has a preponderant tautomeric form, but it is also known that different tautomers co-exist in this equilibrium. In this work, mass spectrometry is used as a helpful tool to analyse the equilibria, using derivative compounds to forbid the presence of some tautomers and ion trap mass spectrometry to follow relevant fragmentation pathways. Theoretical calculations were performed to confirm tautomers abundance by energy minimization in gas phase. Analysis of mass spectra of uracil, three methyl-substituted uracils, 2-thiouracil and three benzouracils suggest that uracil exists mainly as three tautomers in gas phase: one major structure that corresponds to the classical structure of uracil (pyrimidine-2,4(1H,3H)-dione) bearing two carbonyls and two NH moieties, and two minor enolic forms (4-hydroxypyrimidin-2(1H)-one and 2-hydroxypyrimidin-4(1H)-one). Such tautomeric distribution is supported by theoretical calculations, which show that they are the three most stable tautomers.

scholarly journals Synthesis, Structure and Supramolecular Properties of a Novel C3 Cryptand with Pyridine Units in the Bridges

Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3789
Author(s):  
Cosmin Vasile Crişan ◽  
Albert Soran ◽  
Attila Bende ◽  
Niculina Daniela Hӑdade ◽  
Anamaria Terec ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Structural Investigation ◽  
Organic Molecules ◽  
High Resolution Mass Spectrometry ◽  
Theoretical Calculations ◽  
High Yield ◽  
X Ray ◽  
High Binding Affinity ◽  
Resolution Mass

The high-yield synthesis and the structural investigation of a new cryptand with C3 symmetry, exhibiting 2,4,6-triphenyl-1,3,5-triazine central units and pyridine-based bridges, are reported. The structure of the compound was investigated by single crystal X-ray diffractometry, NMR (nuclear magnetic resonance), HRMS (high resolution mass spectrometry) measurements, and theoretical calculations. The study of supramolecular behavior in solid state revealed the association of cryptand molecules by C-H---π and π---π contacts. Moreover, theoretical calculations indicated the high binding affinity of the cryptand for various organic molecules as guests.

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