• Bulletin of the Korean Chemical Society
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• v.10 no.2
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• pp.161-167
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• 1989

The results of ab initio(MP2/6-31G) molecular orbital calculations of the dipole moment derivatives and gas phase IR intensities in chloromethanes are reported. The theoretical polar tensors are analyzed into the net charge, charge-flux, and overlap contributions. The charge-flux contribution was found to be dominant in the Cl atom polar tensor, while the net charge effect was the most prominent contribution for the H atom polar tensor. The Cl atom polar tensor appeared, in a good approximation, to be transferable among various chloro molecules. On the other hand, for the prediction of IR spectra of complex hydrocarbons containing chlorine atoms, some empirical adjustment of the H-atom polar tensor seemed to be made depending on the number of Cl atoms bound to the certain carbon atom.

• Applied Chemistry for Engineering
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• v.2 no.3
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• pp.238-245
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• 1991

Chlorination of methane was carried out over the Pt/NaY zeolite catalysts having different dispersion and location. On the finely dispersed platinum particles inside the zeolite methylchloride was the sole product, while on the large platinum ones outside surface of the zeolite all four chloromethanes were produced. Besides the role of highly dispersed platinum particles, the confined volume of the supercages in the support seems to have played another role on the exclusive production of methylchloride by restricting the further chlorination.

• Journal of Environmental Science International
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• v.5 no.5
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• pp.569-577
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• 1996

pure compound chloromethanes; methyl chloride, methylene chloride, chloroform and The carbon tetrachloride were used as a model of chlorocarbon system with Cl/H ratio to investigate thermal stability and hydrodechlorination process of carbon tetrachloride under excess hydrogen atmosphere. The parent thermal stability on basis of temperature required for 99% destruction at 1 second no was evaluated as $875^{\circ}C$ for $CH_3Cl$, $780^{\circ}C$ for $CH_2Cl_2$, $675^{\circ}C$ for $CHCl_3$ and $635^{\circ}C$ for $CCl_4$. Chloroform was thermally less stable than $CCl_4$ at fairly low temperatures $(<570^{\circ}C).$ The lion of $CCl_4$ became more sensitive to increasing temperature, and $CCl_4$ was degraded CHCl3 at above $570^{\circ}C.$ The number and quantity of chlorinated products decreases with increasing temperature for the Product distribution of $CCl_4$ decomposition reaction system. Formation of non-chlorinated hydrocarbons such as $CH_4$, $C_2H_4$ and C_2H_6$ increased as the temperature rise and particularly small amount of methyl chloride was observed above $850^{\circ}C$ in $CC1_4$/$H_2$ reaction system. The less chlorinated products are more stable, with methyl chloride the most stable chlorocarbon in this reaction system.