Spectroscopic investigations, DFT computations and other molecular properties of 2,4-dimethylbenzoic acid

The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated

Vibrational spectroscopic investigations, DFT computations, nonlinear optical and other molecular properties of 3-bromo-5-fluorobenzonitrile

The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the regions 4000-400 cm-1 and 3500-400 cm-1, respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, the density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets has been used. The results have been compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The NLO properties such as polarizability and first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition of electron density transfer have been discussed. The UV-Vis spectrum has been done which confirms the charge transfer of BFBN. The chemical interpretation of hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis

Studies on strength characteristics of black cotton soil by using novel SiO2 combination as a stabilizing agent

The rapid growth in industrialization and population leads to generation of large quantity of wastes, some materials were containing high silica contents is damped as a waste. In this study such damped silica wastes from various industries is collected and subjected to studies as a stabilizing material for black cotton soils, such assorted materials are Fly ash, GGBS, Rice husk ash, Precipitated silica and Calcium chloride. By effective nanoparticle studies like SEM, EDAX, presence of silica, aluminum and magnesium proportion in each industrial waste is formulated. From the result of nanoparticle analysis novel silica combination prepared by composition of all those materials based on cementanious action mineral presence. In before studies one or two combinations only used as stabilizer but in this paper a new group bearing binder combination is designed and their behavior with chosen geo material and its respective engineering, strength and hydraulic properties is studied by Constantine combination proportion to 20% to weight of soil. Properties such as California bearing ratio (CBR), and North Dakota of the soils were determined with the addition of stabilizers. From the results engineering properties of the poor engineering graded soil were improved is clearly visualized. For the normal soil and effective result binder proportion, a comparison in finite element analysis using PLAXIS is carried out for footing study. Finally, the study showed that exact cementanious mineral combination from industrial waste could improve the geotechnical properties of highly inorganic soil

Sex differences in the adult human brain:Evidence from 5216 UK Biobank participants

Sex differences in the human brain are of interest for many reasons: for example, there are sex differences in the observed prevalence of psychiatric disorders and in some psychological traits that brain differences might help to explain. We report the largest single-sample study of structural and functional sex differences in the human brain (2750 female, 2466 male participants; mean age 61.7 years, range 44–77 years). Males had higher raw volumes, raw surface areas, and white matter fractional anisotropy; females had higher raw cortical thickness and higher white matter tract complexity. There was considerable distributional overlap between the sexes. Subregional differences were not fully attributable to differences in total volume, total surface area, mean cortical thickness, or height. There was generally greater male variance across the raw structural measures. Functional connectome organization showed stronger connectivity for males in unimodal sensorimotor cortices, and stronger connectivity for females in the default mode network. This large-scale study provides a foundation for attempts to understand the causes and consequences of sex differences in adult brain structure and function

Spectroscopic investigations, DFT computations and other molecular properties of 2,4-dimethylbenzoic acid

541-550The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated

Vibrational spectroscopic investigations, DFT computations, nonlinear optical and other molecular properties of 3-bromo-5-fluorobenzonitrile

108-118The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the regions 4000-400 cm-1 and 3500-400 cm-1, respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, the density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets has been used. The results have been compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The NLO properties such as polarizability and first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition of electron density transfer have been discussed. The UV-Vis spectrum has been done which confirms the charge transfer of BFBN. The chemical interpretation of hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis

Sustainable structural retrofitting of corroded concrete using basalt fibre composite

The use of sustainable fibre reinforced polymers (FRP) for improving bending properties of concrete is becoming attractive, owing to the fact that they are environmental friendly. In this study, basalt fibre was used as reinforcement polymers in a simulated corroded concrete. Basalt fibre has adequate stiffness and strength-to-weight ratio, which showcase its potential as reinforcing material. The suitability of basalt fibre composites for strengthening corrosion inflicted RC beams was investigated, and comparative study was carried out between the unrepaired and control specimens. Experimental result shows that basalt fibre reinforced polymer (BFRP) strengthened specimens possessed higher load carrying capacity, energy absorption characteristics and increase of deflection values at higher loads when compared to control beams and unrepaired beams

Synthesis and characterization of NiO nanoparticles using Sesbania grandiflora flower to evaluate cytotoxicity

Conventional nanoparticle (NP) synthesis based on physical and chemical processes are costly and are mostly associated with harmful effects on environment, whereas the use of plant extract is eco-friendly and cost effective which could act as reducing, stabilizing and capping agent. Herein, the present study is aimed to synthesize nickel oxide nanoparticles from nickel nitrate precursor and Sesbania grandiflora flower extract. Synthesized nickel oxide nanoparticles were characterized by Ultraviolet–Visible, FT-IR, SEM and XRD analyses. Ni-O stretching vibrations at 418 cm−1 in the FT-IR spectrum confirmed the formation of NiO NPs. The XRD pattern revealed the crystallite size of the NiO NPs to be in range of 19.9–60.4 nm. The morphology of the NiO NPs as revealed by the SEM images, which was rod like structure. The anticancer activity of the synthesized NiO NPs was evaluated with MM2 (human breast cancer cells) and HeLa (human cervical cancer cells) and compared with cisplatin. In MM2, the IC50 value of the NiO NPs is 33.57 ± 1.37 µg/mL whereas in HeLa, the IC50 value is 26.92 ± 1.67 µg/mL. The value is significant when compared with the conventional standard drug cisplatin (17.80 ± 0.30 µg/mL for MM2 and 15.06 ± 0.84 µg/mL for HeLa)