scholarly journals Experimental and Theoretical Study of the Stability of the Complex Fisetin–Cu(II) and A Comparative Study of Free Ligand and Complex Interaction with Molecular Singlet Oxygen

2020 ◽  
Vol 96 (4) ◽  
pp. 815-825
Author(s):  
Vanesa A. Muñoz ◽  
Frida C. D. Dimarco Palencia ◽  
Matias I. Sancho ◽  
Sandra Miskoski ◽  
Norman A. García ◽  
...  
Keyword(s):  
Comparative Study ◽  
Singlet Oxygen ◽  
Theoretical Study ◽  
Free Ligand ◽  
Complex Interaction ◽  
The Stability ◽  
Molecular Singlet Oxygen

scholarly journals Photoluminescent Coordination Polymers Based on Group 12 Metals and 1H-Indazole-6-Carboxylic Acid

Inorganics ◽  
2021 ◽  
Vol 9 (3) ◽  
pp. 20
Author(s):  
Antonio A. García-Valdivia ◽  
Estitxu Echenique-Errandonea ◽  
Gloria B. Ramírez-Rodríguez ◽  
José M. Delgado-López ◽  
Belén Fernández ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Coordination Polymers ◽  
Density Functional ◽  
Free Ligand ◽  
Emission Spectra ◽  
Point Of View ◽  
Theoretical Point ◽  
Fourier Transformed Infrared Spectroscopy ◽  
3D Network ◽  
The Stability

Two new coordination polymers (CPs) based on Zn(II) and Cd(II) and 1H-indazole-6-carboxylic acid (H2L) of general formulae [Zn(L)(H2O)]n (1) and [Cd2(HL)4]n (2) have been synthesized and fully characterized by elemental analyses, Fourier transformed infrared spectroscopy and single crystal X-ray diffraction. The results indicate that compound 1 possesses double chains in its structure whereas 2 exhibits a 3D network. The intermolecular interactions, including hydrogen bonds, C–H···π and π···π stacking interactions, stabilize both crystal structures. Photoluminescence (PL) properties have shown that compounds 1 and 2 present similar emission spectra compared to the free-ligand. The emission spectra are also studied from the theoretical point of view by means of time-dependent density-functional theory (TD-DFT) calculations to confirm that ligand-centred π-π* electronic transitions govern emission of compound 1 and 2. Finally, the PL properties are also studied in aqueous solution to explore the stability and emission capacity of the compounds.

The Effects of Interactions of Dicarboxylic Acids on the Stability of the Caffeine Molecule: A Theoretical Study

2014 ◽  
Vol 87 (10) ◽  
pp. 1116-1123 ◽  
Author(s):  
Abolfazl Azizi ◽  
Ali Ebrahimi ◽  
Mostafa Habibi-Khorassani ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Theoretical Study ◽  
Dicarboxylic Acids ◽  
The Stability

Theoretical Study on the Stability and Aromaticity of Metallasilapentalynes

2014 ◽  
Vol 33 (7) ◽  
pp. 1845-1850 ◽  
Author(s):  
Xuerui Wang ◽  
Congqing Zhu ◽  
Haiping Xia ◽  
Jun Zhu
Keyword(s):  
Theoretical Study ◽  
The Stability

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

scholarly journals Synthesis and Antibacterial Studies of Novel Phosphorus Ligand 5-(2-diphenylphosphino) phenyl-1,2-dihydro-1,2,4-triazole-3-thione and its Metal Complexes with some Transition Metals

2010 ◽  
Vol 4 (2) ◽  
pp. 37-45
Author(s):  
Matheel D. Al-Sabti ◽  
Ahmed A. H. Al-Amiery ◽  
Thorria R. Marzoog ◽  
Yasmien K. Al-Majedy
Keyword(s):  
Metal Complexes ◽  
Free Ligand ◽  
Antimicrobial Properties ◽  
Cadmium Complex ◽  
Gram Positive Bacteria ◽  
Visible Spectra ◽  
Number Of Microorganisms ◽  
Ft Ir ◽  
The Stability

This study involves the chemical synthesis of the novel ligand 5-(2-diphenylphosphino) phenyl-1,2-dihydro-1,2,4-triazole-3-thione (DPDTT) by the reaction of 2-diphenylphosphino benzoic acid with absolute ethanol that yield ethyl 2-diphenylphosphino benzoate and by cyclization of this compound with thiosemicarbazide, DPDTT will be produced. The chelating complexes of this ligand with Cr(III), Co(II), Ni(II), Cu(II) and Cd(II) were also prepared and studied. The new complexes were characterized by FT-IR, UV/visible spectra, and room temperature magnetic susceptibility. The stability for the prepared complexes was also measured using the density function theory and it was found that the cadmium complex is the most stable and the chromium complex is the least stable. Free ligand and its metal complexes have been tested in vitro against a number of microorganisms, like gram positive bacteria Staphylococcus aureus and gram negative bacteria E. coli, Proteus vulgaris, Pseudomonas and Klebsiella in order to assess their antimicrobial properties. All complexes showed considerable activity against all the studied bacteria.

Sign in / Sign up

Export Citation Format

Share Document