scholarly journals Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline

2016 ◽  
Vol 13 (2) ◽  
pp. 320-330
Author(s):  
Baghdad Science Journal
Keyword(s):  
Binding Energy ◽  
Electrostatic Potential ◽  
Vibrational Spectra ◽  
Heat Of Formation ◽  
Octahedral Geometry ◽  
Theoretical Treatment ◽  
Reactive Site ◽  
Metal Analysis ◽  
Element Analysis ◽  
Quinaldic Acid

Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of the molecules, PM3 is used to evaluate the vibrational spectra of the free ligands, the frequencies are obtained approximately agreed with those values experimentally found; in addition, the calculation helps to assign clearly the most diagnostic bands .

scholarly journals Synthesis, Spectral Study and Theoretical Treatment of 2-(2-(4-bromocyclohexa-1, 3-dienyl)-4-oxo-2H- benz [1, 3] oxazin-3(4H)-ylamino)-2-oxoethyl carbamimidothioate and Derivatives.

2022 ◽  
Vol 5 (1) ◽  
pp. 1-7
Author(s):  
Asmaa J.i AL-Lame ◽  
Wafaa F. Rodhan ◽  
Nafeesa J. Kadhim ◽  
Shahed K. Taher
Keyword(s):  
Binding Energy ◽  
Electrostatic Potential ◽  
Vibrational Spectra ◽  
Spectral Study ◽  
Heat Of Formation ◽  
Theoretical Treatment ◽  
Reactive Site ◽  
Standard Heat ◽  
Pm3 Method

The standard heat of formation (ΔHof) and binding energy (ΔEb) for the free compound and their derivatives are calculated by using the PM3 method at 273K of Hyperchem.-8.07 program. The compound is more stable than their derivatives. furthermore to investigate the reactive site of the molecules the electrostatic potential of free derivatives is measured and pm3 is used to evaluate the vibrational spectra of the free derivatives, the frequencies are obtained approximately agreed with those values experimentally found; in addition, the calculation helps to assign clearly the most diagnostic bands .

scholarly journals Synthesis, Characterization and Thermal Studies of Cr (III), Co (II) and Ni (II) Complexes with Schiff Base

2020 ◽  
Vol 11 (4) ◽  
pp. 8026-8033
Author(s):  
Dina A. Najeeb ◽  
Farah M. Ibrahim
Keyword(s):  
Schiff Base ◽  
Transition Metal ◽  
Theoretical Calculations ◽  
Thermal Studies ◽  
Transition Metal Ions ◽  
Heat Of Formation ◽  
Hydroxyl Groups ◽  
Theoretical Treatment ◽  
Type Composition ◽  
Semi Empirical

The physiologically active compounds of Schiff bases find application in the treatment of several diseases. This biological activity of Schiff base is attributed to the formation of stable chelates with a transition metal, and they are known to exhibit a wide variety of pharmacological properties and carcinostatic activities. Cr (III), Co (II), and Ni (II) complexes of Schiff base were chosen for the present experimental work and theoretical treatment and characterized by different spectroscopies such as elemental analysis CHN, infrared, ultra visible spectroscopies, magnetic susceptibility, molar conductivity measurements, and thermal analysis The results of this research, indicate that the complexes have a type composition [M (NL)]. Schiff base NL: derived from 2-aminobenzoic acid and Benzil, M: Cr (III), Co (II), and Ni (II) transition metal ions. Schiff base acts as a tetradentate ligand with ions through the hydroxyl groups and imine groups. The work was included theoretical calculations of NL and its complexes, which were done by the program of hyperchem8. 0.7 using semi-empirical calculations. The PM3 method used to calculate the heat of formation (ΔH○f), binding energy (ΔEb), total energy (ΔEtot), and geometric properties of the compounds. 

scholarly journals The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I)

Molecules ◽  
2020 ◽  
Vol 25 (5) ◽  
pp. 1200
Author(s):  
Miroslav Havránek ◽  
Maksim A. Samsonov ◽  
Josef Holub ◽  
Zdeňka Růžičková ◽  
Ladislav Drož ◽  
...  
Keyword(s):  
Solid State ◽  
Electrostatic Potential ◽  
Crystal Packing ◽  
Heat Of Formation ◽  
Solid State Structures

Although 1-Ph-2-X-closo-1,2-C2B10H10 (X = F, Cl, Br, I) derivatives had been computed to have positive values of the heat of formation, it was possible to prepare them. The corresponding solid-state structures were computationally analyzed. Electrostatic potential computations indicated the presence of highly positive σ-holes in the case of heavy halogens. Surprisingly, the halogen•••π interaction formed by the Br atom was found to be more favorable than that of I.

scholarly journals Synthesis, Characterization, Antimicrobial and Theoretical Studies of V(IV),Fe(III),Co(II),Ni(II), Cu(II), and Zn(II)Complexes with Bidentate (NN) Donar Azo Dye Ligand

2016 ◽  
Vol 13 (4) ◽  
pp. 793-805
Author(s):  
Baghdad Science Journal
Keyword(s):  
Metal Complexes ◽  
Pathogenic Bacteria ◽  
Thermal Analyses ◽  
Heat Of Formation ◽  
Ratio Method ◽  
Theoretical Treatment ◽  
Spectroscopic Techniques ◽  
Ft Ir ◽  
Experimental Values ◽  
New Compounds

The new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperchem-8) program for the molecular mechanics and semi-empirical calculations. The heat of formation (?Hf?), binding energy (?Eb)and total energy (?ET) for ligand and their metal complexes were calculated by (PM3) method at 298 K.The electrostatic potential of the ligand (L) was calculated to investigate the reactive sites of the molecules. PM3 were used to evaluate the vibrational and electronic spectra for the ligand (L) and their metal complexes then comparing with the experimental values. The antibacterial activity for the (L)and its metal complexes were studied against two types of pathogenic bacteria Pseudonomous aerugionosa as gram negative and Bacillus subtilis as gram positive. Furthermore, the antifungal activity against two fungi Candida albicans, and Aspergillus flavus was studied for (L) and its metal complexes.

scholarly journals Synthesis and Theoretical Study of 4-(2-methyl-4-oxoquinazoline-3(4H)-yl) Benzoic acid with Some Transition Metal Ions

2013 ◽  
Vol 10 (3) ◽  
pp. 537-546
Author(s):  
Baghdad Science Journal
Keyword(s):  
Benzoic Acid ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Heat Of Formation ◽  
Molar Conductance ◽  
Element Analysis ◽  
Mononuclear Complexes ◽  
Ft Ir ◽  
Experimental Values ◽  
Semi Empirical

New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligands and it’s metal complexes were calculated by using PM3 method .PM3 was used to evaluate the vibration spectra of ligand and compare the theoretically calculated wave numbers with experimental values ,the theoretically obtained frequencies agreed calculation helped to assign unambiguously the most diagnostic bands.

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