Experimental and computational study on the molecular energetics of indoline and indole

Static bomb calorimetry, Calvet microcalorimetry and the Knudsen effusion technique were used to determine the standard molar enthalpy of formation in the gas phase, at T = 298.15 K, of the indole and indoline heterocyclic compounds. The values obtained were 164.3 +/- 1.3 kJ x mol(-1) and 120.0 +/- 2.9 kJ x mol(-1), respectively. Several different computational approaches and different working reactions were used to estimate the gas-phase enthalpies of formation for indole and indoline. The computational approaches support the experimental results reported. The calculations were further extended to the determination of other properties such as bond dissociation enthalpies, gas-phase acidities, proton and electron affinities and ionization energies. The agreement between theoretical and experimental data for indole is very good supporting the data calculated for indoline.     

Structure and electronic properties of a benzene-water solution

Electronic properties of benzene in water were investigated by a sequential quantum mechanical/molecular dynamics approach. Emphasis was placed on the analysis of the structure, polarization effects, and ionization spectrum. By adopting a polarizable model for both benzene and water the structure of the benzene-water solution is in good agreement with data from first principles molecular dynamics. Further, strong evidence that water molecules acquire enhanced orientational order near the benzene molecule is found. Upon hydration, the quadrupole moment of benzene is not significantly changed in comparison with the gas-phase value. We are also reporting results for the dynamic polarizability of benzene in water. Our results indicate that the low energy behaviour of the dynamic polarizability of gas-phase and hydrated benzene is quite similar. Outer valence Green's function calculations for benzene in liquid water show a splitting of the gas-phase energy levels associated with the 1e(1g)(π), 2e(2g), and 2e(1u) orbitals upon hydration. Lifting of the orbitals degeneracy and redshift of the outer valence bands is related to symmetry breaking of the benzene structure in solution and polarization effects from the surrounding water molecules.     

Characterization of UV-transparent capillaries for CEC and CE

This short communication describes features of UV-transparent capillaries employed for CEC and CE. A waveguide effect was observed when using UV-transparent capillaries. Through imaging with SEM, the UV-transparent coating was found to be highly porous unlike polyimide coating, which did not exhibit any porosity at all. Prolonged exposure to several commonly employed solvents with elevated pH caused abrasion of the coating at the capillary tip but no swelling of the UV-transparent coating was observed. Lastly, four different cutting techniques were compared to obtain smooth capillary tips.     

Microfluidic approach for rapid multicomponent interfacial tensiometry

We report a microfluidic instrument to rapidly measure the interfacial tension of multi-component immiscible liquids. The measurement principle rests upon the deformation and retraction dynamics of drops under extensional flow and was implemented for the first time in microfluidics (S. D. Hudson et al., Appl. Phys. Lett., 2005, 87, 081905 (ref. )). Here we describe in detail the instrument design and physics and extend this principle to investigate multicomponent mixtures, specifically two-component drops of adjustable composition. This approach provides fast real-time sigma measurements (on the order of 1 s), the possibility of rapidly adjusting drop composition and utilizes small sample volumes (approximately 10 microL). The tensiometer operation is illustrated with water drops and binary drops (water/ethylene glycol mixtures) in silicone oils. The technique should be particularly valuable for high-throughput characterization of complex fluids.     

Epidemiological characterization of congenital heart disease in São Miguel Island, Azores, Portugal

OBJECTIVES: This study aimed to characterize the prevalence of congenital heart disease (CHD) in children born alive in S?o Miguel island from January 1992 to December 2001. METHODS: Based on the Azorean Registry of CHD, which includes complete clinical and personal information, 189 patients were diagnosed. RESULTS: During this 10-year period, the average prevalence of CHD is 9.16 per 1,000 live births (range 4.77-12.75). The most frequent cardiac malformations found were: ventricular septal defect (38.1%), atrial septal defect (12.2%) and patent ductus arteriosus (11.6%). Until now, four familial clusters were identified, representing a total of 13 patients. CONCLUSIONS: This first epidemiological study of CHD in the Azorean population reveals evidence for familial aggregation, which is of great interest for understanding the genes involved in these complex pathologies.