The structure of 3-iodobenzaldehyde (3IB) was characterized by FT-IR, Raman and single-crystal X-ray diffraction techniques. The conformational isomers, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of 3IB were examined using density functional theory (DFT) method, with the Becke-3-Lee-Yang-Parr (B3LYP) functional and the 6-311+G(3df,p) basis set for all atoms except for iodine. The LANL2DZ effective core basis set was used for iodine. Potential energy distribution (PED) analysis of normal modes was performed to identify characteristic frequencies. 3IB crystallizes in monoclinic space group P21/c with the O-trans form. There is a good agreement between the theoretically predicted structural parameters, and vibrational frequencies and those obtained experimentally. In order to understand halogen effect, 3-halogenobenzaldehyde [XC6H4CHO; X=F, Cl and Br] was also studied theoretically. The free energy difference between the isomers is small but the rotational barrier is about 8kcal/mol. An atypical behavior of fluorine affecting conformational preference is observed.
The incidence of breakage of Piezon-Master ultrasonic K files were evaluated. Three groups of unused files were subjected to three treatments, namely; free vibration in air without irrigation, free vibration in root canal while minimizing contact with the wall of canal in the presence of irrigation and light filing in root canal with free flow of irrigation. Cavitation produced by files in contact and free of contact with a glass surface was examined in order to observe the relationship between cavitation defects and breakage. In addition, the fractured and unfractured files were examined under a scanning electron microscope for the presence of cavitation pits. The results indicated that more files broke in air. In water, a higher incidence of breakage occurred when files were allowed to freely vibrate while no breakage occurred when the files were used in filing. All files generated cavitation which resulted in pitting of their surfaces. However, it was considered unlikely that the pits contributed to fracture. Fatigue cracks which could be the result of the manufacturing process were observed at some of the corners of the cross sections of the fractured files and could be the main contributory factor to fracture.
Glass ionomer cement (GIC) is a well-known restorative material applied in dentistry. The present work aims to study the effect of hydroxyapatite (HA) addition into GIC based on physical, mechanical and structural properties. The utilization of waste materials namely clam shell (CS) and soda lime silica (SLS) glass as replacements for the respective CaO and SiO2 sources in the fabrication of alumino-silicate-fluoride (ASF) glass ceramics powder. GIC was formulated based on ASF glass ceramics, polyacrylic acid (PAA) and deionized water, while 1 wt.% of HA powder was added to enhance the properties of the cement samples. The cement samples were subjected to four different ageing times before being analyzed. In this study, the addition of HA caused an increment in density and compressive strength results along with ageing time. Besides, X-ray Diffraction (XRD) revealed the formation of fluorohydroxyapatite (FHA) phase in HA-added GIC samples and it was confirmed by Fourier Transform Infrared (FTIR) analysis which detected OH‒F vibration mode. In addition, needle-like and agglomeration of spherical shapes owned by apatite crystals were observed from Field Emission Scanning Electron Microscopy (FESEM). Based on Energy Dispersive X-ray (EDX) analysis, the detection of chemical elements in the cement samples were originated from chemical compounds used in the preparation of glass ceramics powder and also the polyacid utilized in initiating the reaction of GIC.
Acoustic signals of the tiger-tail seahorse (Hippocampus comes) during feeding were studied using wavelet transform analysis. The seahorse "click" appears to be a compounded sound, comprising three acoustic components that likely come from two sound producing mechanisms. The click sound begins with a low-frequency precursor signal, followed by a sudden high-frequency spike that decays quickly, and a final, low-frequency sinusoidal component. The first two components can, respectively, be traced to the sliding movement and forceful knock between the supraorbital bone and coronet bone of the cranium, while the third one (purr) although appearing to be initiated here is produced elsewhere. The seahorse also produces a growling sound when under duress. Growling is accompanied by the highest recorded vibration at the cheek indicating another sound producing mechanism here. The purr has the same low frequency as the growl; both are likely produced by the same structural mechanism. However, growl and purr are triggered and produced under different conditions, suggesting that such "vocalization" may have significance in communication between seahorses.
The last 20 years have seen a tremendous growth in the field of computing with special reference to mobile computing. Ergonomic issues pertaining to this theme remains unexplored. With special reference to readability in mobile computing, an experimental research was conducted to study the gender effect on human performance under the impact of vibration in a human computer interaction environment. Fourteen subjects (7 males and 7 females) participated in the study. Three independent variables, namely gender, level of vibration and screen text/background colour, were selected for the experimental investigation while the dependent variable was the number of characters read per minute. The data collected were analyzed statistically through an experimental design for repeated measures. Results indicated that gender as an organismic variable, the level of vibration and screen text/background colour revealed statistically significant differences. However, the second order interaction was found to be statistically non-significant. These findings are discussed in light of the previous studies undertaken on the topic.
A new isomers of thiourea derivatives, namely N-(4-chlorobutanoyl)-N'-(2-methylphenyl)-thiourea (1a), N-(4-chlorobutanoyl)-N'-(3-methylphenyl)thiourea (1b) and N-(4-chlorobutanoyl)-N'-(4-methylphenyl)thiourea (1c) have been synthesized by refluxing mixture of equimolar amounts of 4-chlorobutanoylisothiocyanate with 2, 3 or 4-toluidine, respectively. The three isomers were characterized by spectroscopic (UV/vis, FT-IR and NMR) and X-ray crystallography techniques. To investigate the isomerization effect on spectroscopic data, DFT and TD-DFT calculations have been carried out using five hybrid functionals (B3LYP, B3P86, CAM-B3LYP, M06-2X and PBE0) to predict UV/vis absorption bands (n→π∗ and π→π∗), (1)H and (13)C NMR chemical shifts, FT-IR vibration modes and X-ray parameters (bonds, bond angles and torsion angles) for 1a, 1b and 1c isomers. The results showed that the isomerization effect is significant on λ(MAX) absorption bands, while for IR and NMR the effect is negligible. In accordance with previous studies, B3LYP, B3P86 and PBE0 gave the most reliable to predict the excitation energies of thiourea derivatives.
A high proportion of the geriatric population suffers from presbylaryngis and presbyphonia; however, our knowledge of vibratory patterns in this population is almost nonexistent. In this study, we investigate the vocal fold vibratory patterns of healthy elderly females to determine which features or combination of them could best describe the geriatric voices.