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The Nature Of The Chemical Bond

Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 7-acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin molecule

Fourier transform mid-infrared (MIR-FTIR) spectroscopy is a nondestructive, label-free, highly sensitive and specific technique that provides complete information on the chemical composition of biological samples. The technique both can offer fundamental structural information and serve as a quantitative analysis tool. Therefore, it has many potential applications in different fields of clinical laboratory science. Although considerable technological progress has been made to promote biomedical applications of this powerful analytical technique, most clinical laboratory analyses are based on spectroscopic measurements in the visible or ultraviolet (UV) spectrum and the potential role of FTIR spectroscopy still remains unexplored. In this review, we present some general principles of FTIR spectroscopy as a useful method to study molecules in specimens by MIR radiation together with a short overview of methods to interpret spectral data. We aim at illustrating the wide range of potential applications of the proposed technique in the clinical laboratory setting with a focus on its advantages and limitations and discussing the future directions. The reviewed applications of MIR spectroscopy include (1) quantification of clinical parameters in body fluids, (2) diagnosis and monitoring of cancer and other diseases by analysis of body fluids, cells, and tissues, (3) classification of clinically relevant microorganisms, and (4) analysis of kidney stones, nails, and faecal fat.

Applications of mid-infrared spectroscopy in the clinical laboratory setting

Nanomagnet-silica shell (Fe3O4@SiO2) decorated with Au@Pd nanoparticles (NPs) were synthesized successfully. The characterization of Fe3O4@SiO2-NH2-Au@PdNPs was achieved using several spectroscopic...

Nanomagnet-Silica Nanoparticles Decorated with Au@Pd for Enhanced Peroxidase-Like Activity and Colorimetric Glucose Sensing.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO–LUMO, NBO analysis of organic 2,4,5-trichloroaniline

FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

J. Tonannavar

Papers

FT-Raman and infrared spectra and vibrational assignments for 3-chloro-4-methoxybenzaldehyde, as supported by ab initio, hybrid density functional theory and normal coordinate calculations

Identification of mineral compositions in some renal calculi by FT Raman and IR spectral analysis.

The vibrational spectra, assignments and ab initio/DFT analysis for 3-chloro, 4-chloro and 5-chloro-2-methylphenyl isocyanates.

Effect of nitro groups on the photo physical properties of benzimidazolone: A solvatochromic study

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid.