Structure investigation of mesalazine drug using thermal analyses, mass spectrometry, DFT calculations, and NBO analysis

2014 ◽  
Vol 117 (1) ◽  
pp. 463-471 ◽  
Author(s):  
Mostafa Y. Nassar ◽  
M. F. El-Shahat ◽  
S. M. Khalile ◽  
M. El-Desawy ◽  
Eman A. Mohamed
Keyword(s):  
Mass Spectrometry ◽  
Dft Calculations ◽  
Thermal Analyses ◽  
Nbo Analysis ◽  
Structure Investigation

Novel tetrazole PtII and PdII complexes with enhanced water solubility: synthesis, structural characterization and evaluation of antiproliferative activity

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Tatiyana V. Serebryanskaya ◽  
Alexander S. Lyakhov ◽  
Ludmila S. Ivashkevich ◽  
Yuri V. Grigoriev ◽  
Andreii S. Kritchenkov ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
High Performance ◽  
Water Solubility ◽  
Thermal Analyses ◽  
High Water ◽  
Acetonitrile Solution ◽  
X Ray ◽  
Molecular And Crystal Structures ◽  
Tetrazole Derivatives ◽  
High Water Solubility

AbstractNovel platinum(II) and palladium(II) chlorido complexes with tetrazole derivatives 1-(2-hydroxyethyl)tetrazole (het) and 1-[tris(hydroxymethyl)methyl]tetrazole (thm), viz. cis-[Pt(het)2Cl2], trans-[Pt(het)2Cl2], trans-[Pt(thm)2Cl2], trans-[Pd(het)2Cl2], and trans-[Pd(thm)2Cl2], were synthesized. The compounds were characterized by elemental and high-resolution electrospray ionization (HRESI) mass spectrometry, high-performance liquid chromatography (HPLC), 1H, 13C and 195Pt nuclear magnetic resonance (NMR) spectroscopy, thermal analyses, and Infrared (IR) spectroscopy. Molecular and crystal structures of trans-[PdL2Cl2] and trans-[PtL2Cl2] (L = het, thm) were established by single-crystal X-ray analysis. The complex cis-[Pt(het)2Cl2] was found to undergo cis–to–trans isomerization upon heating in acetonitrile solution and in the solid state. The synthesized complexes show rather high water solubility lying in the range of 2–10 mg/L.

Conformation analysis of copper(II) etioporphyrin-II by combined gas electron diffraction/mass-spectrometry methods and DFT calculations

2015 ◽  
Vol 1085 ◽  
pp. 276-285 ◽  
Author(s):  
Alexander E. Pogonin ◽  
Natalya V. Tverdova ◽  
Anatoly A. Ischenko ◽  
Valentina D. Rumyantseva ◽  
Oscar I. Koifman ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Electron Diffraction ◽  
Dft Calculations ◽  
Gas Electron Diffraction ◽  
Conformation Analysis

scholarly journals Solvent-dependent nuclearity, geometry and catalytic activity of [(SPhos)Pd(Ph)Cl]2

2017 ◽  
Vol 46 (22) ◽  
pp. 7223-7231 ◽  
Author(s):  
John B. Brazier ◽  
Mark A. Newton ◽  
Elena M. Barreiro ◽  
Luis A. Adrio ◽  
Leticia Naya ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Catalytic Activity ◽  
Fine Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Palladium Complex ◽  
Exafs Spectroscopy ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption

The nuclearity and structures of the palladium complex [(SPhos)Pd(Ph)Cl]2 in the solid and solution states are revisited using a combination of Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy, NMR spectroscopy, mass spectrometry, DFT calculations and trapping experiments.

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