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We report the high resolution emission (S₁ → S₀, T₁ → S₀) and laser single site singlet excitation (S₁ ← S₀) spectra for the various insertion sites of coronene in n-heptane cooled to 1.5 K. The observation of site splitting of doubly degenerate vibrations and weak electric dipole forbidden 0, 0 bands in the S₁ → S₀ and T₁ → S₀ spectra indicates that the ground state, the first excited singlet and lowest triplet states are all distorted. In these spectra, the intensity distribution of the various sites in the 0, 0 bands suggests that the distortion is different from site to site but similar in S₀, S₁ and T₁. Identical ordering of the sites in S₁ S₀ and S₁ S₀ spectra as well as the observation of weak shifts in the vibrational frequencies in the two states implies the absence of strong pseudo Jahn-Teller forces in the first excited singlet state. We propose, further, that this is also true for the triplet state. This conclusion is supported by the similarity in zero-field splitting parameters of coronene and deuterated coronene. Taken together, these results indicate strongly that the distortion of coronene in n-heptane is primarily crystal field induced and is not greatly changed upon excitation of the molecule to its lowest excited states.     

Zeeman effect of the PMDR signal and the mechanism of the intersystem crossing process in pyrazine at 1.6 K

The observed change in the 10.38 GHz PMDR signal of pyrazine in durene at 1.6 K upon the application of a magnetic field of 0–500 G cannot be explained by the direct S₁(n, π^*)

T₁(n, π^*) intersystem crossing process. The observed results can be computer fitted if the crossing is assumed to involve an intermediate triplet state with zero-field parameters similar to those of the lowest π, π^* state of substituted benzene. The relative probability of the direct to the indirect crossing to the different spin levels is concluded. The limitations of the method are discussed.     

Electrohydrodynamic wave-packet collapse and soliton instability for dielectric fluids in (2 + 1)-dimensions

In this paper we introduce a modified lattice Boltzmann model (LBM) with the capability of mimicking a fluid system with dynamic heterogeneities. The physical system is modeled as a one-dimensional fluid, interacting with finite-lifetime moving obstacles. Fluid motion is described by a lattice Boltzmann equation and obstacles are randomly distributed semi-permeable barriers which constrain the motion of the fluid particles. After a lifetime delay, obstacles move to new random positions. It is found that the non-linearly coupled dynamics of the fluid and obstacles produces heterogeneous patterns in fluid density and non-exponential relaxation of two-time autocorrelation function.Received: 19 March 2004, Published online: 29 June 2004PACS: 47.11. + j Computational methods in fluid dynamics - 05.70.Ln Nonequilibrium and irreversible thermodynamics     

Synthesis and Characterization of Some New Quinoxalin-2(1H)one and 2-Methyl-3H-quinazolin-4-one Derivatives Targeting the Onset and Progression of CRC with SAR,Molecular Docking,and ADMET Analyses

The pathogenesis of colorectal cancer is a multifactorial process. Dysbiosis and the overexpression of COX-2 and LDHA are important effectors in the initiation and development of the disease through chromosomal instability, PGE2 biosynthesis, and induction of the Warburg effect, respectively. Herein, we report the in vitro testing of some new quinoxalinone and quinazolinone Schiff’s bases as: antibacterial, COX-2 and LDHA inhibitors, and anticolorectal agents on HCT-116 and LoVo cells. Moreover, molecular docking and SAR analyses were performed to identify the structural features contributing to the biological activities. Among the synthesized molecules, the most active cytotoxic agent, (6d) was also a COX-2 inhibitor. In silico ADMET studies predicted that (6d) would have high Caco-2 permeability, and %HIA (99.58%), with low BBB permeability, zero hepatotoxicity, and zero risk of sudden cardiac arrest, or mutagenicity. Further, (6d) is not a potential P-gp substrate, instead, it is a possible P-gpI and II inhibitor, therefore, it can prevent or reverse the multidrug resistance of the anticancer drugs. Collectively, (6d) can be considered as a promising lead suitable for further optimization to develop anti-CRC agents or glycoproteins inhibitors.     

Structural and optical properties of thermally evaporated Bi2Te3 films

Bi₂Te₃ films were prepared by thermal evaporation technique. X-ray diffraction analysis for as-deposited and annealed films in vacuum at 150 °C were polycrystalline with rhombohedral structure. The crystallite size is found to increase as the film thickness increases and has values in the range 67–162 nm. The optical constants (the refractive index, n, and absorption index, k) were determined using transmittance and reflectance data in the spectral range 2.5–10 μm for Bi₂Te₃ films with different thicknesses (25–99.5 nm). Both n and k are independent on the film thickness in the investigated range. It was also found that Bi₂Te₃ is a high refractive index material (n has values of 4.7–8.8 in the wavelength range 2.5–10 μm). The allowed optical transitions were found to be direct optical transitions with energy gap  eV. The optical conductivities σ₁ = ƒ(hν) and σ₂ = f(hν) show distinct peaks at about 0.13 and 0.3 eV, respectively. These two peaks can be attributed to optical interband transitions.     

Kinetics of the M-Intermediate in the Photocycle of Bacteriorhodopsin upon Chemical Modification with Surfactants

The spectroscopic and kinetic studies of the interaction between bacteriorhodopsin in the M-intermediate and several surfactants (cetyl trimethyl ammonium bromide, dodecyl trimethyl ammonium bromide, diethylene glycol mono-n-hexyl ether, ethylene glycol mono-n-hexyl ether, sodium 1-decanesulfonate and sodium 1-heptanesulfonate) have been investigated using steady-state UV–VIS spectrometry and time-resolved absorption techniques. The steady-state spectral results show that bR retains its trimeric state. Time-resolved observations indicate that the rate of deprotonation of the protonated Schiff base increases in the presence of the cationic surfactants, whereas insignificant changes are observed in the neutral or anionic surfactants. The rate of the reprotonation of the Schiff base in the transition M → N is accelerated in anionic and neutral surfactants, but is decelerated in the presence of the cationic surfactants. Surfactants with a longer hydrocarbon tail have a greater effect on the kinetics when compared with surfactants having shorter hydrocarbon tails. The opposite effect is observed when the hydrophilic head of the surfactants contains opposite charges. These distinct kinetics are discussed in terms of the difference in the modified surface hydrophilicity of the bR and the possible protein configurational changes upon surfactant treatments.     

Assessment of pulmonary artery stiffness using velocity-encoding magnetic resonance imaging: evaluation of techniques

The loss of pulmonary artery (PA) compliance has significant pathophysiological effect on the right ventricle. Noninvasive and reliable assessment of PA wall stiffness would be an essential determiner of right heart load and a clinically useful factor to assess cardiovascular risk. Two MRI techniques have been proposed for assessing PA stiffness by measuring pulse wave velocity (PWV): transit time (TT) and flow area (QA). However, no data are available that compares the two techniques and evaluates their performance, especially over a wide range of PWV values or at 3.0-T, which is the purpose of the present study. Thirty-three patients with different heart conditions were imaged using optimized high-temporal resolution and high-spatial resolution velocity-encoding MRI sequences. Statistical analysis was conducted to study intermethod, interobserver and intraobserver variabilities. The PWV measurements using TT and QA techniques showed good agreement (P>0.1). The Bland-Altman analysis showed negligible differences between the two methods (mean±S.D.=0.11±0.35 m/s, correlation coefficient r=0.94). The repeated measurements showed low interobserver and intraobserver variabilities, although the S.D. of the differences was larger in the QA technique. The mean±S.D. of the TT/QA measurement differences were −0.05±0.2/0.0±0.36 m/s and 0.02±0.26/0.02±0.39 m/s for the interobserver and intraobserver differences, respectively. In conclusion, each technique has its own advantages and disadvantages. The two techniques result in similar measurements, although the QA method is more subjective due to its dependency on operator intervention.