Antimycobacterial, antimicrobial activity, experimental (FT-IR, FT-Raman, NMR, UV-Vis, DSC) and DFT (transition state, chemical reactivity, NBO, NLO) studies on pyrrole-isonicotinyl hydrazone

2017 ◽  
Vol 179 ◽  
pp. 1-10 ◽  
Author(s):  
Poonam Rawat ◽  
R.N. Singh ◽  
Alok Ranjan ◽  
Sartaj Ahmad ◽  
Rajat Saxena
Keyword(s):  
Antimicrobial Activity ◽  
Transition State ◽  
Chemical Reactivity ◽  
Ft Ir ◽  
State Chemical ◽  
Isonicotinyl Hydrazone ◽  
Ft Raman

scholarly journals Fabrication, Characterization, and Antimicrobial Activity, Evaluation of Low Silver Concentrations in Silver-Doped Hydroxyapatite Nanoparticles

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
A. Costescu ◽  
C. S. Ciobanu ◽  
S. L. Iconaru ◽  
R. V. Ghita ◽  
C. M. Chifiriuc ◽  
...  
Keyword(s):  
Antimicrobial Activity ◽  
Raman Spectroscopy ◽  
Hydroxyl Groups ◽  
Major Public Health Problem ◽  
Hydroxyapatite Nanoparticles ◽  
X Ray Diffraction ◽  
X Ray ◽  
Ft Raman Spectroscopy ◽  
Ft Ir ◽  
Ft Raman

The aim of this study was the evaluation of(Ca10-xAgx)(PO4)6(OH)2nanoparticles (Ag:HAp-NPs) for their antibacterial and antifungal activity. Resistance to antimicrobial agents by pathogenic bacteria has emerged in the recent years as a major public health problem worldwide. In this paper, we report a comparison of the antimicrobial activity of low concentrations silver-doped hydroxyapatite nanoparticles. The silver-doped nanocrystalline hydroxyapatite powder was synthesized at 100°C in deionised water. The as-prepared Ag:Hap nanoparticles were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), FT-IR, and FT-Raman spectroscopy. X-ray diffraction (XRD) studies demonstrate that powders obtained by coprecipitation at 100°C exhibit the apatite characteristics with good crystal structure, without any new phase or impurities found. FT-IR and FT-Raman spectroscopy revealed the presence of the various vibrational modes corresponding to phosphates and hydroxyl groups and the absence of any band characteristic to silver. The specific microbiological assays demonstrated that Ag:HAp-NPs exhibited antimicrobial features, but interacted differently with the Gram-positive, Gram-negative bacterial and fungal tested strains.

Synthesis, FT-Raman, FT-IR, NMR spectroscopic characterization and antimicrobial activity of new mixed aza-oxo-thia macrocyclic compounds

2008 ◽  
Vol 19 (5) ◽  
pp. 833-842 ◽  
Author(s):  
Naz Mohammed Aghatabay ◽  
Yaghub Mahmiani ◽  
Hüseyin Çevik ◽  
Fahrettin Gucin ◽  
Basaran Dulger
Keyword(s):  
Antimicrobial Activity ◽  
Spectroscopic Characterization ◽  
Macrocyclic Compounds ◽  
Ft Ir ◽  
Ft Raman

Density functional theory, Comparative vibrational spectroscopic studies, HOMO-LUMO, and NBO analysis of Trichloro isocyanuric acid and Trithio cyanuric acid

2015 ◽  
Vol 8 (3) ◽  
pp. 2197-2221
Author(s):  
Theraviyum Chithambarathanu ◽  
M. Darathi ◽  
J. DaisyMagdaline ◽  
S. Gunasekaran
Keyword(s):  
Density Functional ◽  
Cyanuric Acid ◽  
Nbo Analysis ◽  
Basis Set ◽  
Potential Energy Distribution ◽  
Point Energy ◽  
Isocyanuric Acid ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

The molecular vibrations of Trichloro isocyanuric acid (C3Cl3N3O3) and Trithio cyanuric acid (C3H3N3S3) have been investigated in polycrystalline sample at room temperature by Fourier Transform Infrared (FT-IR) and FT-Raman spectroscopies in the region 4000-450 cm-1 and 4000-50 cm-1 respectively, which provide a wealth of structural information about the molecules. The spectra are interpreted with the aid of normal co-ordinate analysis following full structure optimization and force field calculations based on density functional theory   (DFT) using standard B3LYP / 6-311++ G (d, p) basis set for investigating the structural and spectroscopic properties. The vibrational frequencies are calculated and the scaled values are compared with experimental FT-IR and FT-Raman spectra. The scaled theoretical wave numbers shows very good agreement with experimental ones. The complete vibrational assignments are performed on the basis of potential energy distribution (PED) of vibrational modes, calculated with scaled quantum (SQM) method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in σ* and π* anti-bonding orbitals and second order delocalization   energy (E2) confirm the occurrence of Intra molecular Charge Transfer (ICT) within the molecule. The thermodynamic properties like heat capacity, entropy, enthalpy and zero point energy have been calculated for the molecule. The frontier molecular orbitals have been visualized and the HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.

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