Effect of biomedical waste co-feeding in the steam gasification of Indian palm kernel shell in fluidized bed gasifier.

Gasification is the thermo-chemical process that converts biomass into producer gas which is used for various applications like heat production, electricity, and hydrocarbon synthesis. In this present work, the steam gasification of biomedical waste such as glucose plastic bottle, syringe, and Indian palm kernel shell is gasified in fluidized bed gasifier. The mixture of palm kernel shell co-feeding with biomedical waste such as 100% palm kernel shell (PKS), 25% biomedical waste (BMW), 50% biomedical waste, and 100% biomedical waste using olivine as a primary catalyst is used.

Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol.

FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes.

Conformational stability, spectroscopic and computational studies, HOMO-LUMO, NBO, ESP analysis, thermodynamic parameters of natural bioactive compound with anticancer potential of 2-(hydroxymethyl)anthraquinone.

Natural product drugs play a dominant role in pharmaceutical care. Nature is an attractive source of new therapeutic candidate compounds as a tremendous chemical diversity is found in millions of species of plants, animals, marine organism and micro-organism. A antifungal activity against important opportunist micro-organism and against those involved in superficial mycosis, all from nosocomial origin.

Vibrational spectroscopy investigation and density functional theory calculations on (E)-N'-(4-methoxybenzylidene) benzohydrazide.

The FT-IR, FT-Raman and UV-Vis spectra of the Schiff base compound (E)-N'-(4-methoxybenzylidene) benzohydrazide (MBBH) have been recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrational assignments were performed on the basis of TED of the vibrational modes, calculated with the help of SQM method.

Conformational stability, vibrational (FT-IR and FT-Raman) spectra and computational analysis of m-trifluoromethyl benzoic acid.

In this work, the vibrational characteristics of m-trifluoromethyl benzoic acid have been investigated and both the experimental and theoretical vibrational data indicate the presence of functional groups in the title molecule. The density functional theoretical (DFT) computations were performed at the B3LYP/6-31G (d, p), LSDA/6-31G (d, p), MP2/6-31G (d, p) levels to derive the optimized geometry, vibrational wavenumbers. Furthermore, the molecular orbital calculations such as natural bond orbitals (NBO), HOMO-LUMO energy gap and Mapped molecular electrostatic potential (MEP) surfaces, The Mulliken charges, the first-order hyperpolarizability were also performed with the same level of DFT.

Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations.

In the present study structural properties of p-cresol, and 2-methoxy-p-cresol have been studied by using B3LYP/cc-pvdz and B3PW91/cc-pvdz of Density Functional Theory (DFT) utilizing Becke three exchange functional and Lee Yang Paar correlation functional. The Fourier transform infrared and Fourier transform Raman spectra of title molecules were recorded (solid phase). Optimized geometry, harmonic vibrational frequencies and various thermodynamic parameters of the title compounds were calculated with B3LYP/cc-pvdz, and B3PW91/cc-pvdz basis sets.

Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO-LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol.

FT-IR and FT-Raman spectra of 4-(trifloromethoxy) phenol (4TFMP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The total energy calculations of 4TFMP were tried for the possible conformers. The molecular structure, geometry optimization, vibrational frequencies were obtained by the DFT level of theory (B3LYP) with the standard basis sets 6-31+G(d) and 6-311++G(d,p).

DFT analysis of P-nitrobenzotrifluoride--a combined study of experimental (FT-IR and FT-Raman) and theoretical calculations.

In this, a combined experimental and theoretical study on molecular structure and vibrational analysis of P-nitrobenzotrifluoride (PNBTF) is reported. The Fourier transform infrared and FT-Raman was recorded in the solid phase. The molecular geometry and vibrational frequencies of PNBTF in the ground state have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as basis set.

Synthesis and spectral characterization of hydrazone derivative of furfural using experimental and DFT methods.

The Spectral Characterization of (E)-1-(Furan-2-yl) methylene)-2-(1-phenylvinyl) hydrazine (FMPVH) were carried out by using FT-IR, FT-Raman and UV-Vis., Spectrometry. The B3LYP/6-311++G(d,p) level of optimization has been performed on the title compound.