Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII= Ce and Eu)

2015 ◽  
Vol 71 (2) ◽  
pp. 176-185 ◽  
Author(s):  
Khodayar Gholivand ◽  
Foroogh Molaei ◽  
Mahdieh Hosseini
Keyword(s):  
Lanthanide Complexes ◽  
Density Functional ◽  
Spectroscopic Characterization ◽  
Crystalline Lattice ◽  
Ligand Interaction ◽  
Functional Theory ◽  
X Ray Crystallography ◽  
Isoxazole Derivative ◽  
Characterization Study

In this study, the synthesis and spectroscopic characterization of new phosphoramides based on 3-amino-5-methylisoxazole with the formulaR2P(O)[NH–C4H4NO],R= C6H5O (1), C6H5(2),RP(O)[NH—C4H4NO]2,R= C6H5O (3), CH3—C6H4O (4), C6H5NH (5), (C6H5)ClP(O)[NH–C4H4NO] (6) and two lanthanide complexes [Ln(2)2(NO3)3(EtOH)]·EtOH, LnIII= Ce (7) and Eu (8), have been reported. The structural study of (3) shows the presence of two conformers (crystallographically independent molecules) in the crystalline lattice, caused by different orientations of the phenyl and isoxazole rings. For (3), the intermolecular interactions have been studied by Hirshfeld surface analysis and fingerprint plots. Furthermore, the electronic and energy aspects of hydrogen bonds between molecules of (3) have been explored by density functional theory (DFT) calculations. X-ray crystallography of complexes (7) and (8) reveals that two phosphoramide ligands take part in coordination to the metal, one as monodentate from Ophosphoryl, and the other one as chelate through Ophosphoryland Nring. The complexes are also composed of two conformers in the solid-state structure. Quantum theory of atoms in molecules (QTAIM) analysis discloses the electrostatic nature of the Ln–ligand interaction.

Vibrational spectroscopic characterization of arylisoquinolines by means of Raman spectroscopy and density functional theory calculations

2017 ◽  
Vol 19 (44) ◽  
pp. 29918-29926 ◽  
Author(s):  
Robert Domes ◽  
Christian Domes ◽  
Christian R. Albert ◽  
Gerhard Bringmann ◽  
Jürgen Popp ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Density Functional ◽  
Resonance Raman Spectroscopy ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Characterization ◽  
Functional Theory ◽  
Antimalarial Agents ◽  
Uv Resonance Raman Spectroscopy ◽  
Deep Uv

Seven new AIQ antimalarial agents were investigated using FT-NIR and deep-UV resonance Raman spectroscopy.

scholarly journals Synthesis and Electrochemical and Spectroscopic Characterization of 4,7-diamino-1,10-phenanthrolines and Their Precursors

Molecules ◽  
2019 ◽  
Vol 24 (22) ◽  
pp. 4102 ◽  
Author(s):  
Nycz ◽  
Wantulok ◽  
Sokolova ◽  
Pajchel ◽  
Stankevič ◽  
...  
Keyword(s):  
Density Functional ◽  
Spectroscopic Characterization ◽  
Frontier Molecular Orbitals ◽  
X Ray Diffraction ◽  
Nucleophilic Substitutions ◽  
Functional Theory ◽  
X Ray ◽  
Homo And Lumo ◽  
Cp Mas Nmr

New approaches to the synthesis of 4,7-dichloro-1,10-phenanthrolines and their corresponding 9H-carbazol-9-yl-, 10H-phenothiazin-10-yl- and pyrrolidin-1-yl derivatives were developed. Their properties have been characterized by a combination of several techniques: MS, HRMS, GC-MS, electronic absorption spectroscopy and multinuclear NMR in both solution and solid state including 15N CP/MAS NMR. The structures of 5-fluoro-2,9-dimethyl-4,7-di(pyrrolidin-1-yl)-1,10-phenanthroline (5d), 4,7-di(9H-carbazol-9-yl)-9-oxo-9,10-dihydro-1,10-phenanthroline-5-carbonitrile (6a) and 4,7-di(10H-phenothiazin-10-yl)-1,10-phenanthroline-5-carbonitrile (6b) were determined by single-crystal X-ray diffraction measurements. The nucleophilic substitutions of hydrogen followed by oxidation produced compounds 6a and 6b. The electrochemical properties of selected 1,10-phenanthrolines were investigated using cyclic voltammetry and compared with commercially available reference 1,10-phenanthrolin-5-amine (5l). The spatial distribution of frontier molecular orbitals of the selected compounds has been calculated by density functional theory (DFT). It was shown that potentials of reduction and oxidation were in consistence with the level of HOMO and LUMO energies.

Gas phase observation and microwave spectroscopic characterization of formic sulfuric anhydride

Science ◽  
2015 ◽  
Vol 349 (6243) ◽  
pp. 58-61 ◽  
Author(s):  
Rebecca B. Mackenzie ◽  
Christopher T. Dewberry ◽  
Kenneth R. Leopold
Keyword(s):  
Gas Phase ◽  
Sulfur Trioxide ◽  
Density Functional ◽  
Supersonic Jet ◽  
Cycloaddition Reaction ◽  
Spectroscopic Characterization ◽  
Microwave Spectroscopy ◽  
Sulfuric Anhydride ◽  
Functional Theory

We report the observation of a covalently bound species, formic sulfuric anhydride (FSA), that is produced from formic acid and sulfur trioxide under supersonic jet conditions. FSA has been structurally characterized by means of microwave spectroscopy and further investigated by using density functional theory and ab initio calculations. Theory indicates that a π2 + π2 + σ2 cycloaddition reaction between SO3 and HCOOH is a plausible pathway to FSA formation and that such a mechanism would be effectively barrierless. We speculate on the possible role that FSA may play in the Earth’s atmosphere.

Highly Electron-Deficient Pyridinium-Nitrones for Rapid and Tunable Inverse-Electron-Demand Strain-Promoted Alkyne-Nitrone Cycloaddition to Bicyclo[6.1.0]nonyne

2019 ◽  
Author(s):  
Praveen Gunawardene ◽  
Wilson Luo ◽  
Alexander M. Polgar ◽  
John F. Corrigan ◽  
Mark Workentin
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
Inverse Electron Demand ◽  
X Ray Crystallography ◽  
Electron Demand

<div> <div> <p>Highly accelerated inverse-electron-demand strain-promoted alkyne-nitrone cycloaddition (IED SPANC) between a sta- ble cyclooctyne (bicyclo[6.1.0]nonyne (BCN)) and nitrones delocalized into a Cα-pyridinium functionality is reported, with the most electron-deficient “pyridinium-nitrone” displaying among the most rapid cycloadditions to BCN that is currently reported. Density functional theory (DFT) and X-ray crystallography are explored to rationalize the effects of N- and Cα-substituent modifications at the nitrone on IED SPANC reaction kinetics and the overall rapid reactivity of pyridinium-delocalized nitrones.</p> </div> </div>

scholarly journals Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 328
Author(s):  
Raquel Álvarez-Vidaurre ◽  
Alfonso Castiñeiras ◽  
Antonio Frontera ◽  
Isabel García-Santos ◽  
Diego M. Gil ◽  
...  
Keyword(s):  
Density Functional ◽  
Glycolic Acid ◽  
Weak Interactions ◽  
Three Dimensional ◽  
Functional Theory ◽  
Molecular Systems ◽  
X Ray Crystallography ◽  
Hydroxycarboxylic Acids ◽  
Non Covalent Interactions ◽  
Covalent Interactions

This work deals with the preparation of pyridine-3-carbohydrazide (isoniazid, inh) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or d,l-mandelic acid (H2ma) resulted in the formation of cocrystals or salts of composition (inh)·(H2ga) (1) and [Hinh]+[Hma]–·(H2ma) (2) when reacted with isoniazid. An N′-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pinh)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic acid. These prepared compounds were well characterized by elemental analysis, and spectroscopic methods, and their three-dimensional molecular structure was determined by single crystal X-ray crystallography. Hydrogen bonds involving the carboxylic acid occur consistently with the pyridine ring N atom of the isoniazid and its derivatives. The remaining hydrogen-bonding sites on the isoniazid backbone vary based on the steric influences of the derivative group. These are contrasted in each of the molecular systems. Finally, Hirshfeld surface analysis and Density-functional theory (DFT) calculations (including NCIplot and QTAIM analyses) have been performed to further characterize and rationalize the non-covalent interactions.

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