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Title
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Synthesis, characterization and theoretical study of a new asymmetrical tripodal amine containing morpholine moiety
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Type
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JournalPaper
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Keywords
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Morpholine moiety; Tripodal amine; 1H and 13C NMR spectroscopy; X-ray crystal structure; Theoretical study
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Abstract
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A new asymmetrical tripodal amine, [H3L2]Br3 containing morpholine moiety was prepared from reacting of one equivalent of N-(3-aminopropyl)morpholine and two equivalents of tosylaziridine, followed by detosylation with HBr/CH3COOH. The products were characterized by various spectroscopic methods such as FAB-MS, elemental analysis, 1H and 13C NMR spectroscopy. The crystal structure of the hydrobromide salt of the latter amine, [H3L2]Br3, was also determined. For triprotonated form of the ligand L2 we can consider several microspecies and/or conformers. A theoretical study at B3LYP/6-31G** level of theory showed that the characterized microspecies is the most stable microspecies for the triprotonated form of the ligand. It was shown that the experimental NMR data for [H3L2]Br3 in solution have good correlation with the corresponding calculated data for the most stable microspecies of [H3L2]3+ in the gas phase.
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Researchers
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Laura Valencia (Fifth Researcher), Seik Weng Ng (Fourth Researcher), Hassan Keypour (Third Researcher), Sadegh Salehzdeh (Second Researcher), Majid Rezaeivala (First Researcher)
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