scholarly journals Computational and Spectral Discussion of Some Substituted Chalcone Derivatives

2021 ◽  
Vol 12 (6) ◽  
pp. 7159-7176
Keyword(s):  
Geometry Optimization ◽  
Spectroscopic Characterization ◽  
Diffusion Method ◽  
Geometrical Parameters ◽  
1H And 13C Nmr ◽  
Chalcone Derivatives ◽  
Ft Ir ◽  
Experimental Values ◽  
Antibacterial And Antifungal ◽  
Homo Lumo

The substituted chalcone derivatives 1–7 have been synthesized, and spectroscopic characterization were done as done using the experimental FT-IR, UV-Vis, GC-MS, 1D NMR spectroscopy. The favored conformation of substituted chalcone 3 was predicted theoretically by geometry optimization structure selected geometrical parameters and molecular properties such as NBO, AIM, HOMO-LUMO, MEP surface, and atomic charges were derived from optimized structures. The 1H and 13C NMR spectral data had been additionally computed using the Gaussian-09 package and compared with the experimental values. The antibacterial and antifungal activity was derived by the disc diffusion method.

scholarly journals Design, Synthesis, Spectral and Theoretical Studies of Some Picrates

2019 ◽  
Vol 32 (1) ◽  
pp. 174-182
Author(s):  
S. Amala ◽  
G. Rajarajan ◽  
E. Dhineshkumar ◽  
M. Arockia doss ◽  
V. Thanikachalam
Keyword(s):  
Geometrical Parameters ◽  
Slight Effect ◽  
Design Synthesis ◽  
1H And 13C Nmr ◽  
Visible Spectra ◽  
Ft Ir ◽  
Uv Visible ◽  
Small Change ◽  
Experimental Values ◽  
Good Agreement

The structures of newly synthesized compounds (1-3) viz. 3-ethyl-5-methyl-2,6-bis(4- chlorophenyl)piperidin-1-ium picrate (1), 3-ethyl-5-methyl-2,6-bis(4-methylphenyl)piperidin-1-ium picrate (2) and 3-ethyl-5-methyl-2,6-bis(3,4-dimethoxyphenyl)piperidin-1-ium picrate (3) were confirmed by elemental analysis, FT-IR, 1H and 13C NMR. The UV-visible spectra, fluoresence, emission properties of synthesized 1-3 in different solvents were studied. Compounds 1-3 solvatochromic displays a slight effect of the emission and absorption spectrum, indicating a small change in the dipole moment upon excitation of compounds 1-3. All the compounds were investigated by DFT. The theoretical geometrical parameters are in good agreement with experimental values.

scholarly journals Transition Metal Complexes with Tridentate Ligand: Preparation, Spectroscopic Characterization, Thermal Analysis and Structural Studies

2016 ◽  
Vol 13 (4) ◽  
pp. 770-781 ◽  
Author(s):  
Baghdad Science Journal
Keyword(s):  
Gas Phase ◽  
Transition Metal Complexes ◽  
Spectroscopic Characterization ◽  
Heat Of Formation ◽  
Electronic Energy ◽  
Molar Conductance ◽  
Tridentate Ligand ◽  
Structural Studies ◽  
1H And 13C Nmr ◽  
Ft Ir

New series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.

scholarly journals Synthesis, Antimicrobial Screening, Homology Modeling, and Molecular Docking Studies of a New Series of Schiff Base Derivatives as Prospective Fungal Inhibitor Candidates

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3250 ◽  
Author(s):  
Yahya Toubi ◽  
Farid Abrigach ◽  
Smaail Radi ◽  
Faiza Souna ◽  
Abdelkader Hakkou ◽  
...  
Keyword(s):  
Schiff Base ◽  
Homology Modeling ◽  
Condensation Reaction ◽  
Docking Studies ◽  
Antifungal Effect ◽  
1H And 13C Nmr ◽  
Schiff Base Derivatives ◽  
Ft Ir ◽  
Antibacterial And Antifungal

Twelve new Schiff base derivatives have been prepared by the condensation reaction of different amino substituted compounds (aniline, pyridin-2-amine, o-toluidine, 2-nitrobenzenamine, 4-aminophenol, and 3-aminopropanol) and substituted aldehydes such as nicotinaldehyde, o,m,p-nitrobenzaldehyde, and picolinaldehyde in ethanol using acetic acid as a catalyst. The envisaged structures of the all the synthesized ligands have been confirmed on the basis of their spectral analysis FT-IR, mass spectroscopy, 1H- and 13C-NMR. In vitro screening of their antibacterial and antifungal potential against Escherichia coli bacterium and Fusarium oxysporum f.sp albedinis (F.o.a) fungus, respectively, revealed that all the ligands showed no significant antibacterial activity, whereas most of them displayed good antifungal activity. Homology modeling and docking analysis were performed to explain the antifungal effect of the most and least active compound against two F.o.a fungus proteins.

scholarly journals Synthesis, Characterization, and Biological Studies of Binuclear Copper(II) Complexes of (2E)-2-(2-Hydroxy-3-Methoxybenzylidene)-4N-Substituted Hydrazinecarbothioamides

2013 ◽  
Vol 2013 ◽  
pp. 1-11 ◽  
Author(s):  
P. Murali Krishna ◽  
B. S. Shankara ◽  
N. Shashidhar Reddy
Keyword(s):  
Spectroscopic Characterization ◽  
Azomethine Nitrogen ◽  
Diffusion Method ◽  
Moderate Activity ◽  
Binuclear Copper ◽  
Antibacterial And Antifungal Activities ◽  
Agar Disc ◽  
Biological Studies ◽  
Antibacterial And Antifungal ◽  
Ct Dna

Four novel binuclear copper(II) complexes [1–4] of (2E)-2-(2-hydroxy-3-methoxybenzylidene)-4N-substituted hydrazinecarbothioamides, (OH)(OCH3)C6H4CH=NNHC(S)NHR, where R = H (L1), Me (L2), Et (L3), or Ph (L4), have been synthesized and characterized. The FT-IR spectral data suggested the attachment of copper(II) ion to ligand moiety through the azomethine nitrogen, thioketonic sulphur, and phenolic-O. The spectroscopic characterization indicates the dissociation of dimeric complex into mononuclear [Cu(L)Cl] units in polar solvents like DMSO, where L is monoanionic thiosemicarbazone. The DNA binding properties of the complexes with calf thymus (CT) DNA were studied by spectroscopic titration. The complexes show binding affinity to CT DNA with binding constant (Kb) values in the order of 106 M−1. The ligands and their metal complexes were tested for antibacterial and antifungal activities by agar disc diffusion method. Except for complex 4, all complexes showed considerable activity almost equal to the activity of ciprofloxacin. These complexes did not show any effect on Gram-negative bacteria, whereas they showed moderate activity for Gram-positive strains.

Synthesis, Characterization, Antimicrobial Activity and Theoretical Studies of New Polymeric Schiff-base

2019 ◽  
Vol 41 (4) ◽  
pp. 591-591
Author(s):  
Maha Abid Al Hussain Hameed Maha Abid Al Hussain Hameed ◽  
Maida Abdulaa Adnan Maida Abdulaa Adnan
Keyword(s):  
Antimicrobial Activity ◽  
Schiff Base ◽  
Diffusion Method ◽  
Theoretical Studies ◽  
Spectral Techniques ◽  
Ft Ir ◽  
Schiff Base Compound ◽  
Polymeric Schiff Base ◽  
Antibacterial And Antifungal ◽  
Base Compound

A novel Schiff-base compound was synthesized by condensation of 4-hydroxybenzaldehyde and 4-aminoazobenzene. The prepared Schiff-base was converted to a polymer by reaction with formaldehyde and resorcinol. The two types of the prepared compounds were characterized with spectral techniques (FT-IR and 1H-NMR). The biological activity as antibacterial and antifungal was tested using the cork well diffusion method against some standard microorganisms, which indicate that these compounds showed good antimicrobial activity. HyperChem-8 program has been used to determine total energy, LUMO-HOMO, bond length and angles.

scholarly journals Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations

2011 ◽  
Vol 2011 ◽  
pp. 1-10 ◽  
Author(s):  
G. Shakila ◽  
S. Periandy ◽  
S. Ramalingam
Keyword(s):  
Density Functional ◽  
Vibrational Analysis ◽  
Vibrational Frequencies ◽  
Basis Set ◽  
Geometrical Parameters ◽  
B3lyp Method ◽  
B3lyp Calculations ◽  
Ft Ir ◽  
Experimental Values ◽  
Ft Raman

The FT-Raman and FT-IR spectra for 1-bromo-2-chlorobenzene (1B2CB) have been recorded in the region 4000–100 cm−1 and compared with the harmonic vibrational frequencies calculated using HF/DFT (B3LYP) method by employing 6-31+G (d, p) and 6-311++G (d, p) basis set with appropriate scale factors. IR intensities and Raman activities are also calculated by HF and DFT (B3LYP) methods. Optimized geometries of the molecule have been interpreted and compared with the reported experimental values of some substituted benzene. The experimental geometrical parameters show satisfactory agreement with the theoretical prediction from HF and DFT. The scaled vibrational frequencies at B3LYP/6-311++G (d, p) seem to coincide with the experimentally observed values with acceptable deviations. The theoretical spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra. Some of the vibrational frequencies of the benzene are affected upon profusely with the halogen substitutions in comparison to benzene, and these differences are interpreted.

scholarly journals Synthesis, Spectroscopic Characterization And Antimicrobial Evaluation of Novel Nitrogen Containing Metal Complexes

2019 ◽  
Vol 16 ◽  
pp. 6313-6324
Author(s):  
Hanaa A. El-Boraey ◽  
Aballah El-domiaty
Keyword(s):  
Metal Complexes ◽  
Spectroscopic Characterization ◽  
Molar Conductance ◽  
Diffusion Method ◽  
Disc Diffusion ◽  
Disc Diffusion Method ◽  
Magnetic Studies ◽  
Antibacterial And Antifungal Activities ◽  
Antimicrobial Evaluation ◽  
Antibacterial And Antifungal

Four novel Mn(II), Co(II), Cu(II) complexes with nitrogen containing ligand (L) i.e. N,N-((Z)-ethane-1,2-diylidine)bis(2-amino benzo hydrazide) have been synthesized and structurally characterized by elemental analysis, spectral, thermal (TG/DTG), molar conductance and magnetic susceptibility measurements. From the spectroscopic and magnetic studies it has been concluded that all complexes have a six coordinated octahedral geometry. The Schiff base and their metal complexes have also been screened for their antibacterial and antifungal activities by using a modified Kirby-Bauer disc diffusion method.

scholarly journals Synthesis, Spectroscopic Characterization and Biological Applications of Novel Zinc Complexes with Schiff Bases

2018 ◽  
Vol 778 ◽  
pp. 293-300
Author(s):  
Mehrine Rehman ◽  
Saqib Ali ◽  
Khurram Shahzad Munawar
Keyword(s):  
Spectroscopic Characterization ◽  
Diffusion Method ◽  
Drug Candidates ◽  
H Nmr ◽  
Oxygen Donor ◽  
Field Shift ◽  
Ft Ir ◽  
Treatment Of Diabetes ◽  
Toxic Drugs ◽  
Azomethine Proton

Schiff base ligands, having nitrogen and oxygen donor sites and their zinc (II) complexes have been prepared by using methanol as a solvent. Purity of the compounds has been tested by TLC and are characterized by FT-IR, multinuclear NMR (1H and13C). FT-IR spectra suggested the binding of precursors and their chelation with zinc (II) moieties by showing characteristics peaks in particular regions.1H-NMR also approves the synthesis of compounds by showing characteristics peaks of azomethine proton (HC=N) and phenolic proton (-OH). On complexation phenolic proton was disappeared while a down field shift was observed in azomethine proton.13C-NMR data further supports the formation of compounds by the displaying and shifting of characteristic peaks of azomethine carbon (HC=N).The DNA binding ability of all the synthesized ligands was studied by UV-Visible spectroscopy. A hypochromic affect was observed showing that ligands interacted with DNA by intercalation. The results implied that these synthesized compounds can be employed for the formulation of Anticancer and Antitumor drugs in future with less toxic side effects to normal cells (unlike toxic drugs presently used) .Moreover they were found to have antifungal and antibacterial activity by Disc Diffusion method. Zinc containing complexes have been investigated a lot recently for the treatment of Diabetes Mellitus. Thus, these synthesized compounds are potential drug candidates for research if explored .

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