Six physical properties (molecular weight, heat capacity, side chain weight, side chain volume, standard entropy and partial molar volume) of amino acids, peptides and their derivatives were examined by molecular modeling techniques. The molecular connectivity index, Wiener distance index and ad hoc descriptor are employed as structural parameters to encode information about branching, size, cyclization, unsaturation, heteroatom content and polarizability. This paper examines the correlation of the molecular modeling techique's parameters and the physicochemical properties of amino acids and their derivatives. As a result, calculated values were in agreement with experimental data in the above six physical properties of amino acids, peptides and their derivatives and the molecular connectivity index was superior to the other indices in fitting the calculated data.

When an electron is transferred to $C_{60}$, the bond structure is distorted due to the electron-lattice interaction and a polaron-like state is formed. The evolution process of the bond distortion is studied by the dynamical equation of atomic lattice, and time-dependent changes of the bond lengths are determined. Then it can be estimated that the relaxation time to form the polaron-like state is a fraction of a picosecond.

Samples of ($Bi_{2-x}Sb_x)PbSr_2Ca_2Cu_3O_y$, compositions with x=0.0, 0.1, and 0.2 were prepared by solid-state reaction. The solubility of Sb into the 2223 phase is lower than 0.05 for the ratio of Sb/Bi. The lack of stability of the Sb-substituted $Bi_2O_2$ double layers is likely to cause the solubility low. There is no great dependence of lattice parameters on the Sb-content, and bonds around the square-pyramidal Cu atom are not affected by the $Sb^{3+}$ ion substituted. The superconducting transition temperature of this system is decreased gradually with increase of Sb, which is tentatively attributable to the perturbation of the Bi 6p-O 2p band and/or to the low volume fraction of the 2223 phase.

Molecular dynamics simulation was carried out to study density effects on vibrational dephasing. Because of difficulty due to large time scale difference between vibrational motion and vibrational relaxation, we adopt adiabatic approximation in which the vibrational motion is assumed to be much faster than translational and rotational motion. As a result, we are able to study vibrational dephasing by simulating motion of rigid molecules. It is shown that the dephasing time is decreased as density increases and the contribution to this result is mainly due to the mean-squared frequency fluctuation.

Corrosion of brass coated steel cords in the acetonitrile solution of sulfenamide derivatives, N-Cyclohexylbenzothiazole-2-sulfenamide (CBTS), N,N'-Dicyclohexylbenzothiazole-2-sulfenamide (DCBS), N-tert-Butylbenzothiazole-2-sulfenamide (TBBS), N-tert-Amylbenzothiazole-2-sulfenamide (TABS), and N-Oxydiethylbenzothiazole-2-sulfenamide (OBTS) was investigated by potentiostatic anodic and cathodic polarization (Tafel plot), DC polarization resistance, and AC impedance measurements. The corrosion current densities and rates are 1.236 ${\mu}A /cm^2$ and 0.655 MPY for CBTS; 1.881 ${\mu}A/cm^2$ and 0.988 MPY for DCBS; 2.367 ${\mu}A/cm^2$ and 1.257 MPY for TBBS; 3.398 ${\mu}A /cm^2$ and 1.809 MPY for TABS, respectively. OBTS among derivatives under study shows the lowest corrosion density (0.546 ${\mu}A /cm^2$) and the slowest corrosion rate (0.288 MPY). Also, the charge transfer resistances and the double layer capacitances are 275.21 $k{\Omega}{\cdot}cm^2$ and 7.0 ${\mu}F{cdot}cm^{-2}$ for CBTS; 14.24 ${\mu}F{\cdot}cm^2$ and 26 ${\mu}F{\cdot}cm^{-2}$ for DCBS; 54.15 $k{\Omega}{\cdot}cm^2$ and 26 ${\mu}F{\cdot}cm^{-2}$ for TBBS; 0.96$k{\Omega}{\cdot}cm^2$ and 83 ${\mu}F{\cdot}cm^{-2}$ for TABS, respectively. The weaker the electron donating inductive effect of derivatives is and the smaller the effect of steric hindrance is, the more the corrosion of brass coated steel cords in the acetonitrile solution of sulfenamide derivatives is prevented. The above results agree with that observed in the field of tire industry.

RhCl [P($C_6H_5)_3]_3$ complexes have been incorporated in polysulfone (PS) as a dispersion medium using cosolvent (THF). The interactions between Rh(Ⅰ) complexes and polysulfone polymer molecules are examined by infrared spectroscopy and thermal analysis. The chemical reactivity of Rh in PS films has been investigated by reacting Rh sites with CO, $H_2,\;D_2,\;O_2\;NO,\;C_2H_2\;and\;C_2H_4$ in the temperature range $25-200^{\circ}C$. Various Rh-carbonyl, -hydride and -nitrosyl species formed in PS films are characterized by their infrared spectra. Rh complexes in PS film show interesting catalytic reactivities in the reactions such as hydrogenation of $C_2H_2\;and\;C_2H_4$, oxidation of CO, and reduction of NO by CO or $H_2$ gas under relatively mild conditions.

Bis(diethylamino)aluminum hydride was utilized in a systematic study of the approximate rates and stoichiometry of the reaction of excess reagent with 55 selected organic compounds containing representative functional groups under standardized conditions (THF, $0^{\circ}C$, reagent to compound=4 : 1) in order to define the characteristics of the reagent for selective reductions. The reducing action of BEAH was also compared with that of the parent aluminum hydride. The reducing action of the reagent is quite similar to that of aluminum hydride, but the reducing power is much weaker. Aldehydes and ketones were readily reduced in 1-3 h to the corresponding alcohols. However, unexpectedly, a ready involvement of the double bond in cinnamaldehyde was realized to afford hydrocinnamyl alcohol. The introduction of diethylamino group to the parent aluminum hydride appears not to be appreciably influential in stereoselectivity on the reduction of cyclic ketones. Both p-benzoquinone and anthraquinone utilized 2 equiv of hydride readily without evolution of hydrogen, proceeded cleanly to the 1,4-reduction products. Carboxylic acids and acid chlorides underwent reduction to alcohols slowly, whereas cyclic anhydrides utilized only 2 equiv of hydride slowly to the corresponding hydroxylacids. Especially, benzoic acid with a limiting amount of hydride was reduced to benzaldehyde in a yield of 80%. Esters and lactones were also readily reduced to alcohols. Epoxides examined all reacted slowly to give the ring-opened products. Primary and tertiary amides utilized 1 equiv of hydride fast and further hydride utilization was quite slow. The examination for possibility of achieving a partial reduction to aldehydes was also performed. Among them, benzamide and N,N-dimethylbenzamide gave ca, 90% yields of benzaldehyde. Both the nitriles examined were also slowly reduced to the amines. Unexpectedly, both aliphatic and aromatic nitro compounds proved to be relatively reactive to the reagent. On the other hand, azo- and azoxybenzenes were quite inert to BEAH. Cyclohexanone oxime liberated 1 equiv of hydrogen and utilized 1 equiv of hydride for reduction, corresponding to N-hydroxycyclohexylamine. Pyridine ring compounds were also slowly attacked. Disulfides were readily reduced with hydrogen evolution to the thiols, and dimethyl sulfoxide and diphenyl sulfone were also rapidly reduced to the sulfides.

The DOS, COOP and O 1s binding energy are calculated for Ni24(100) model surface with oxygen adsorbed on it. The calculation is made with PC/386 using the program obtained by converting EHMACC(VAX version) into PC version. The calculation shows the dissociative adsorption of oxygen molecule, of which the main cause is attributed to the transfer of the $d{\pi}$ and $d{\delta}$ electrons of Ni to the antibonding $1{\pi}_g$ of oxygen molecule. The O ls shift on the adsorption is calculated using the valence potential method, and the results agree fairly good with the experimental values.

The low temperature luminescence and excitation, room-temperature UV-visible and infrared spectra of [Cr(${\pm})chxn_3]Cl_3$ (chxn=trans-1,2-cyclohexanediamine) have been measured. It is found that the zero-phonon line in the excitation spectrum splits into two components by $47\;cm^{-1}$. The eight electronic transitions due to spin-allowed and spin-forbidden are assigned. As expected, nitrogen atoms of chxn ligand have strong ${\sigma}-donor $properties toward chromium(Ⅲ). The positions and splittings of sharp-line transitions are analyzed as a function of the Cartesian bite (${\alpha}$) and twist (${\beta}$) angles to predict the metal-ligand geometry.

By treating mer, trans-Re(${\equiv}NC_6H_5)(PPh_3)_2Cl_3$, Ⅰ, with 5 atm of CO at room temperature for 52 h, fac-Re(${\equiv}NC_6H_5)(CO)(PPh_3)Cl_3$, Ⅱ, was obtained as dark green precipitates in 81% yield. The crystal structure of Ⅱ was determined through X-ray diffraction. Ⅱ crystallizes in the monoclinic system, space group $P2_1/n$ with cell parameters a=9.740 (2) ${\AA}$, b=16.210 (5) ${\AA}$, c=16.192 (6) ${\AA}$, ${\beta}$=97.50 $(2)^{\circ}$, and Z=4. Least-squares refinement of the structure led to a R$(R_w)$ factor of 0.030 (0.036) for 2878 unique reflections of I>3${\sigma}(I)$ and for 241 variables. In comparison to the starting material Ⅰ, the bond distance of Re-N became longer from 1.726 (6) to 1.736 (5) ${\AA}$ and the bond angle of Re-N-C(Ph) became smaller from 172.6 (6) to 167.0 $(2)^{\circ}$, indicating that the Re-N bond in Ⅱ is weakened and has a less triple-bond character than that in Ⅰ.

Studies have been conducted to explore single electron transfer (SET) induced photocyclization reactions of N-(trimethylsilylmethylthioalkyl)phthalimides (alkyl=ethyl, n-propyl, n-butyl, n-pentyl, and n-hexyl). Photocyclizations occur in methanol in modest to high yields to produce cyclized products in which phthalimide carbonyl carbon is bonded to the carbon of side chain in place of the trimethylsilyl group. Mechanism for these photocyclizations involving intramolecular SET from sulfur in the ${\alpha}$-silylmethylthioalkyl groups to the singlet excited state phthalimide moieties followed by desilylation of the intermediate ${\alpha}$ -silylmethylthio cation radicals and cyclization by radical coupling is proposed. In contrast, photoreactions of N-(trimethylsilylmethylthioalkyl)phthalimides in acetone follow different reaction routes to produce another cyclized products in which carbon-carbon bond formation takes place between the phthalimide carbonyl carbon and the carbon ${\alpha}$ to silicon and sulfur atoms via triplet carbonyl hydrogen abstraction pathway. The normal singlet SET pathway dominates this triplet process for photoreactions of these substances in methanol while the triplet process dominates the singlet SET pathway for those in acetone. The efficient and regioselective cyclization reactions observed for photolyses in methanol represent synthetically useful processes for construction of medium and large ring heterocyclic compounds.

Rate constants have been measured spectrophotometrically for the nucleophilic substitution reactions of aryl substituted benzenesulfonates (3) with alkali metal ethoxides ($EtO^-M^+$) and butane-2,3-dione monoximates ($Ox^-M^+$) in ethanol at $25^{\circ}C$. The reactivity of the alkali metal ethoxides decreases in the order $EtO^-K^+> EtO^- > EtO^-Li^+$, indicating that $K^+$ ion behaves as a catalyst and $Li^+$ ion acts as an inhibitor for all the substrates studied. For the corresponding reactions of 3 with Ox^-M^+$, $Li^+$ ion also exhibits inhibitory effect for all the substrates, while, $K^+$ ion shows catalytic or inhibitory effects depending on the nature of substituents on the acyl and phenyl moieties. A study of substituent effect on rate has revealed that both EtO^- $and Ox^-$ systems have the same reaction mechanism. The different behavior shown by $K^+$ ion for the reaction of 3 with $EtO^-$ and $Ox^-$ would be attributed to a difference in charge polarization of S=O bond in the transition state between the two systems and/or a change in conformation of Ox^-K^+$.