The conformational study (PES-Potential Energy Scan) has been performed and a minimum energy conformer structure chosen for DFT (Density Functional Theory) exploration on Pioglitazone. Extensive quantum chemical calculations have carried out to investigate the Fourier Transform Infrared (FTIR), Raman (FT-RAMAN) investigation implemented by emerging based B3LYP level with 6-311 ++ G (d, p) basis...

A new zeotype titanium silicate oxidation catalyst with the STT topology has been synthesized from direct synthesis. Ti-STT has a microporous structure with small pore openings, allowing shape selective oxidation catalysis. The isomorphous substitution of Si by Ti in the framework has been confirmed by Raman, FT-IR, UV-VIS and XANES spectroscopies.

Skin cancers are the most common form of malignant neoplasms in man. In this work, near-infrared Fourier transform (NIR-FT) Raman spectroscopy was used to study the molecular alterations in the most common skin cancer, basal cell carcinoma (BCC). Biopsies from 16 histopathologically veriÐed BCC and 16 biopsies from normal skin were harvested and analysed by NIR-FT-Raman spectroscopy using a 106...

We analyzed samples of antigorite, lizardite and fibrous chrysotile, three representative minerals of the serpentine group, to determine their chemical and structural properties, and their FT-Raman spectra. The low-frequency region of the spectrum (1200– 200 cm–1), which corresponds to the lattice-vibration modes, was then analyzed, and the observed bands attributed, on the basis of our results...

The FT-IR and Raman spectra of 4-Chloro-2-Fluroaniline (4C2FA) were measured. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field...

Conductive polyaniline (doped PAni) was synthesized by a chemical method in media containing, respectively, hydrochloric (HCl) and formic acid (HCOOH). The FT-IR and Raman results showed that the doping degree of PAni-HCOOH is greater than that of the PAni-HCl. Additionally, the Raman studies indicated that the oxidation degree of PAni-HCOOH is higher than that of PAni-HCl, and that polaron seg...

Background. Despite recent advances in dental caries prevention, caries is common and remains a serious health problem. Laser irradiation is one of the most common methods in preventive measures in recent years. Raman spectroscopy technique is utilized to study the microcrystalline structure of dental enamel. In this study, FT-Raman spectroscopy was used to evaluate chemical changes in enamel s...

In this work, the FT-IR and FT-Raman spectra of 1-naphthaleneacetic acid methyl ester (abbreviated as 1-NAAME, C(10)H(7)CH(2)CO(2)CH(3)) have been recorded in the region 3600-10 cm(-1). The optimum molecular geometry, normal mode wavenumbers, infrared and Raman intensities, Raman scattering activities, corresponding vibrational assignments, Mullikan atomic charges and other thermo-dynamical par...

The effects of laser etching, decontamination, and storage treatments on dentin components were studied using Fourier transform (FT)-Raman spectroscopy. Thirty bovine incisors were prepared to expose the dentin surface and then divided in two main groups based upon the decontamination process and storage procedure: autoclaved (group A, n=15) or stored in thymol aqueous solution (group B, n=15)....