Possible gas-phase ion pairs in amine-HCl complexes. An ab initio theoretical study |
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| Authors: | Zdzisław Latajka Shogo Sakai Keiji Morokuma Henryk Ratajczak |
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| Affiliation: | Institute for Molecular Science, Myodaiji, Okazaki 444, Japan;Institute of Chemistry, University of Wroc?aw, 50-333 Wroc?aw, Poland |
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| Abstract: | Ab initio MO calculations were performed for complexes between HCl and NH3, CH3NH2, (CH3)2NH and (CH3) 3N. SCF geometry optimization for the latter three complexes gives double-minimum potential surfaces, which become single- minimum surfaces when electron correlation is considered. It is proposed that (CH3)3NHCl may be an ion pair in the gas phase. |
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