Complexation with Diol Host Compounds. Part 35: Inclusion Compounds of 1,1,6,6-Tetraphenylhexa-2,4-diyne-1,6-diol with CCl4, CHCl3, CH2Cl2 and CH3CN

Inclusion compounds were formed with 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (H) and carbon tetrachloride, chloroform, dichloromethane and acetonitrile. 1 (H·1/2CCl⁴), 2 (H·1/2CHCl³) and 3 (H·1/2CH²Cl²) are true clathrates with the guest molecules situated in cages created by the host. 4 (H·2CH³CN) exhibits a different packing arrangement with the guest molecules located in channels. The crystal structures and stability of these inclusion compounds were investigated.     

A Note on a Practical Technique for Solving Elliptic Equations

In this paper, we propose a new method which is the SOR methodwithout the knowledge of the optimum accelerating factor, andthis method is compared with the optimum SOR method concernedwith the convergence rate.     

Theoretical study of rearrangements in water dimer and trimer

The global minimum and transition states for the acceptor-tunnelling, donor-acceptor interchange and bifurcation tunnelling rearrangements of the water dimer, and the single-flip, bifurcation and concerted proton transfer processes in the water trimer have been reinvestigated. Our analysis of the tunnelling splittings and spectroscopy is based on ab initio calculations at the computational level of second-order M?ller-Plesset (MP2) theory with basis sets of aug-cc-pVXZ quality (X = D, T, Q for the dimer; X = D, T for the trimer). In both water dimer and trimer, the binding energy, barrier heights, intermonomer distances, and harmonic frequencies converge smoothly as the size of the basis set increases. In the water dimer, the binding energy was evaluated as 5.09kcal mol^?1, while the activation energies are 0.52 (acceptor-tunnelling) 0.79 (donor-acceptor interchange), and 1.94 kcal mol^?1 (bifurcation tunnelling) at the MP2/aug-cc-pVQZ level. In the water trimer, the binding energy was evaluated as 16.29 kcal mol^?1, while the activation energies are 0.28 (single-flip), 2.34 (bifurcation), and 26.36 (proton transfer) kcal mol^?1 at the MP2/aug-cc-pVTZ level.     

Visualization of Unsteady Creeping Viscous Flows Using Vector Products

A finite element method for analyzing unsteady incompressible creeping flows is presented. Marker particles are introduced to analyze the flow motions. To determine the marker position in the element, vector products are used. By checking the signs of the product, the marker position during the transient analysis can be determined in a simple manner. A benchmark-type problem for which an analytical solution is available and the filling process of a simple axisymmetrical mould shape are solved to illustrate this method.     

The synthesis and mesomorphic properties of ferroelectric liquid crystals with a fluorinated asymmetric frame

A novel series of ferroelectric liquid crystals with a fluorinated asymmetric frame were synthesized by utilizing optically active (S)-2-, (S)-3-, (S)-4- and (S)-5-fluoroalkanols prepared from corresponding (R)-1,2-epoxyalkanes. Their mesomorphic and physical properties, such as spontaneous polarization, optic tilt angle and response time, were investigated systematically in a series of homologous compounds having the chiral centre at different positions on tails of various lengths. All the compounds exhibited the chiral smectic C phase in a wide range of temperatures and were found to possess a fast response time in spite of the small magnitude of the spontaneous polarization.