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- W2131999010 abstract "Abstract The results of ab initio calculations at the RHF/6-31G∗ level of 1-methyl-4-chloro- and -5-chloroimidazoles as well as of 1-methyl-4,5-dichloroimidazoles with total optimization of their geometry were presented. They were used for the interpretation of peculiarities of an influence of the “pyridine” and “pyrrole” N atoms on the electron distribution of the Cl atoms in these molecules and of their 35Cl NQR frequencies. These peculiarities are caused by the different space electron distribution of these N atoms that causes the different polarization of the geminal Cl atom p-electron shell." @default.
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- W2131999010 date "2000-07-01" @default.
- W2131999010 modified "2023-09-27" @default.
- W2131999010 title "Peculiarities of geminal atom interaction in chloro-containing imidazoles using ab initio calculations" @default.
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- W2131999010 doi "https://doi.org/10.1016/s0022-2860(00)00421-x" @default.
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