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- W871214976 abstract "Ground electronic structures and SNreactivities of a series of alkylchlorides (methyl,ethyl, iso-propyl, trans n-butyl, sec-butyl, tert-butylchloride) have been studied using approximate method, such as EHT and CNDO/2. It was found that CNDO/2 gives better results for the systems such as alkylchlorides whose structural differences are not remarkable, in comparison with EHT method. According to CNDO/2 results, calculated dipole moments for alkylchlorides are slightly higher than observed values, showing the order of primary -antibonding nature between-carbon and Cl atoms. Furthermore, the electrons in this MO are largely confined to Cl atom, and hence these behaves as likely as p-lone pair electrons of Cl atom. On the contrary, lowest unoccupied (LU) MO's show strong -antibonding nature between -carbon and Cl atoms whose electron clouds are directed along the C-Cl axis. It has been discussed that the reactivities of alkylchlorides may largely be controlled by LUMO, and the antibonding strength between -carbon and Cl atoms in this MO may become the measure of reactivity. The relationship between reactivity and C-Cl bond polarizability has also been discussed. It has been suggested that the unique structure factors determining reactivities may be -antibonding strength between -carbon and Cl atoms in HOMO and C-Cl bond strength in ground state." @default.
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- W871214976 date "1973-01-01" @default.
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- W871214976 title "Determination of Reactivities by Molecular Orbital Theory (V). Sigma Molecular Orbital Treatment of $S_N$ Reactivities of Alkylchlorides." @default.
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