Quantum mechanical calculations of energies, geometries and vibrational wavenumbers of 2-fluoro-5-methylbenzonitrile (2F5MBN) have been carried out by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p), cc-pvdz, Aug-cc-pvdz as basis sets. The optimized geometrical parameters obtained by DFT calculations are found to be in good agreement with experimental X-ray data. The best ...

This review compares and contrasts MALDI-MS, FT-IR spectroscopy Raman for whole organism fingerprinting bacterial typing.

The FT-IR (4000-400 cm) and FTRaman (4000-100 cm) spectra of 2-chloro-4-nitroaniline (2Cl4NA) have been recorded using Bruker IFS 66 V spectrometer. An ab initio HF(HF/6-311G(d,p) and DFT(B3LYP/6-311G(d,p)) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies,IR intensities and Raman activities. The study is extended to the HOMO LUMO analysis ...

A novel Raman spectrometer is presented in a handheld format. The spectrometer utilizes a temperature-controlled, distributed Bragg reflector diode laser, which allows the instrument to operate in a sequentially shifted excitation mode to eliminate fluorescence backgrounds, fixed pattern noise, and room lights, while keeping the Raman data in true spectral space. The cost-efficient design of th...

Rapid and accurate identification of enterococci at the species level is an essential task in clinical microbiology since these organisms have emerged as one of the leading causes of nosocomial infections worldwide. Vibrational spectroscopic techniques (infrared [IR] and Raman) could provide potential alternatives to conventional typing methods, because they are fast, easy to perform, and econo...

Despite the fact that various microorganisms (e.g., bacteria, fungi, viruses, etc.) have been linked with infectious diseases, their crucial role towards sustaining life on Earth is undeniable. The huge biodiversity, combined with the wide range of biochemical capabilities of these organisms, have always been the driving force behind their large number of current, and, as of yet, undiscovered f...

TiO2 supports doped with different amounts of Si were prepared by a sol-gel method, and 1 wt% vanadia (V2O5) loaded on Si-doped TiO2 was obtained by an impregnation method. The mole ratio of Si/Ti was 0.2, NOx conversion exceeds 94% at 300 degrees C and GHSV of 41,324 hr(-1), which is about 20% higher than pure V2O5/TiO2. The catalysts were characterized by XRD, BET, TEM, FT-IR, NH3-TPD, XPS, H...

The solid phase FT-IR and FT-Raman spectra of 3-Chloro-2-nitrobenzyl alcohol (CNBA) have been recorded in the regions 4000–400 cm and 4000–100 cm, respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31+G(d,p) method and ba...

Six mixtures, containing 10, 20 and 30% w/w ibuprofen and isomalt, were compacted by a traditional or ultrasound-assisted machine and analysed by means of thermal (DSC and TGA) and micro-spectrometry (Raman and FT-IR) techniques. Ultrasound discharge causes melting of ibuprofen powder, transforming into a paste that could not assume the shape of a tablet; when in mixture with isomalt, thermal e...