varing the positions and isotropic vibrational amplitudes of the C, 0, and Fe atoms led to R = 0.089. Six further cycles of least-squares refinement of the atomic parameters with anisotropic vibrational amplitudes for the C, O, and Fe atoms converged to R = 0.068. A difference Fourier map calculated at this stage revealed peaks of density appropriate to all hydrogen atoms. Keeping the vibrational amplitudes for the hydrogens fixed (B(H) = B(C) + 1.0 A)1 2 and refining with anisotropic IPs for all the C, O, and Fe atoms, we obtained a final R of 0.033. The atomic scattering factors were taken from the literature.12 All the calculations were performed on the FACOM M-200 computer in the computer center of Kyushu University with the (12) "International Tables for X-ray Crystallography"; Kynoch Press:

Semiempirical calculations were performed on complexes of 4-substituted-2,2 ;6 ,2 -terpyridino group III and group IV elements. The energy values obtained for the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were subjected to conditional sequence optimization (LUMO DONOR < LUMO ACCEPTOR and HOMO DONOR < HOMO ACCEPTOR ). The virtual libraries of candidate antennas obtained were subjected to screening to find the structures with the highest drop potential and obtain the lead antennas. Hence, this study demonstrates the application of combinatorial principles in the field of optoelectronics.

A series of 1,3-diarylprop-2-en-1-one oximes (7-12) were synthesized via reaction of 1,3-diarylprop-2-en-1-one (1-6) with NH2OH. HCl in dry pyridine. In order to produce the required products (13-18) as anti-isomers, these products (7–12) were then treated with acetic anhydride in dry pyridine. Different substitutes are maintained, resulting in the separation of different products in different yields The recently produced esters are thought to be useful as building blocks for the synthesis of substituted pyridines and many other nitrogen-holding complexes, which are elaborate structures in medicinal chemistry and present in a variety of pharmaceutical medications. The synthesized products were characterized and their structural details were clarified using 1H NMR spectroscopy of a representative one sample ester and oxime, (FT-IR, UV) investigations, and melting point analysis. Besides the elemental micro analysis (C, H, N) of the same samples, the suggested mechanisms for these reactions were investigated according to these calculations.

The rate of rearrangement of N-(2,4-dinitrophenyl)piperidine N-oxide has been studied in 15 hydroxylic solvents. The first-order rate coefficients (kobs) have been successfully correlated with different solvent parameters. The results are explained in terms of the nucleophilic solvation capability of the solvent which in turn supports the previously proposed three-membered ringactivated complex. Moreover, the role of the HBD ability of the solvent in this reaction is also pronounced, particularly since reaction in alcohols exhibits lower reactivity and higher enthalpy and entropy of activation compared with aprotic solvents.Laboratory Chemicals,' 2nd edn.,

The prediction of Thermal Isomerization temperatures (IT) of benzocyclobutenes is useful for their applications in synthesis and polymerization. In this study, ITs were predicted by equations formulated from the hardness, of the products transition states or the difference between the hardness of product and transition state. Also, It's predicted from the orbital energies of the σ, σ*, π and π* orbitals of the benzocyclobutenes.