In order to know the possibility of compounds and their derivative for semiconductor material, moleculer structure and band gap (Eg) of these compounds need to be studied. This work included 1,3,4 tiadiazole and 1,3,4 tiadiazole derivative with -C≡N and -C≡CH substituents. Each compounds was optimized by Calzaferri methods. The calculation results show that monomers and dimers 1,3,4 tiadiazole and thair derivative have Eg in the range of 2.89760 eV to 4.35801 eV. These compounds has potential for basis of material organic semiconductor.
Quantitative structure-activity relationship (QSAR) methods have been applied to prediction of the toxicity of certain chemical compound. In this research a QSAR descriptor used frontier molecular orbital (LUMO energy (E L ), HOMO energy (E H ), and band gap (ΔE) and its derivatives were obtained from density functional theory (DFT) (chemical hardness (η) chemical potential (µ) or absolute electronegativity (χ) and global electrophicility indeks (ω)). Frontier molecular orbital (E L and E H ) was calculated by ab initio quantum methods. This research found the correlation between the experimental ecotoxicological data of chlorophenols and toxicity prediction were calculated based on the best QSAR equation model of all equation model which have been studied. The best QSAR equation model using parameter LUMO energy (E L ), and global electrophilicity index (ω) as descriptor on QSAR toxic of chlorophenol compounds against Bacilus sp TL81 is -log IC 50 = 11,022 -1,767 E L -5,687 ω, and it has the coefficient of determination (R 2 ) = 0,581 and standard deviation (SD) = 0,6111.
Quantitative Structure-Activity Relationship (QSAR) for the toxicity of chlorophenols (CPs) from mono to pentachlorine substituted compounds has been done. The structural parameters are obtained from geometry structure optimization by computational chemistry using ab initio methods and the experimental data of acute toxicity (-log EC50 ) of chlorophenols to Daphnia magna were taken from the literature. The best QSAR model obtained by multilinier regression analysis, using the systematic approach for variable selection and the result showed that QSAR equations i.
Graphene has future prospect for electronics. By adding some substituents this material can be tuned to behave like a metal or semiconductor. In this investigation, a planar single layer of modified graphene, C24H12-mLim (m = 0, 3, 6, and 12) consisted of seven six-member rings was used to adsorb the oncoming hydrogen (perpendicular to the surface, was defined as Had). A planar twolayer graphene C48H24 (7+7) was also included. To determine the adsorption models and the Had couverage, a semiempiris Calzaferri program, works on pentium 4 windows 98, was used to optimize nHad (n = 1, 2, and 3) that reached the surfaces. The heat of Had adsorption and the band gap of the surfaces were also computed. Results of these computations showed that: (1) the adsorption process was endothermic and Li reduced the heat of Had adsorption on the surfaces. (2) Li reduced the band gap of the surfaces, so C24H12 was a semiconductor but C24Li12 a conductor. (3) The adsorbed nHad always lowered the band gap of the surfaces, in exception of C24Li12 could be lower or higher. (4) Each atom on the surfaces, in exception hydrogen, might adsorb nHad formed tilted (with C) and lying down (with Li) surface complexes, and for C24H6Li6 an asymmetric twofold complex was also observed. (5) However, the Had couverage was low, some Had formed H2 and this was not observed on C24H6Li6. (6) The C48H24 kept an H2 molecule between layers. Thus, a new material C24H6Li6 which had two adsorption models, might increase the Had couverage, but had lower conductivity than that of C24H12. On the other hand, it is necessary to study in more details the hydrogen storage between graphene layers.
Transport of Cu(II) ions with and without oleat acid additive through bulk liquid membrane has been fullfill the kinetic lows of consecutive irreversible first reaction by oxine as carrier in chloroform membrane. Additions of oleat acid 1.575 10 -3 M could increase Cu(II) transport affectivity on interface of membrane-source phase and receiving-membrane phase. Transport rate constanta value of Cu(II) ions entrance (k1) 0.0454/minute and the membrane exit rate (k2) 0.0364/minute at 301 K with activation energy 51.471 kJ/mol and without oleat acid rate constanta (k1) 0.0236/minute, (k2) 0.0193/minute with activation energy 55.2499 kJ/mol at the same condition.
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