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Mixed Aggregates of the Dilithiated Koga Tetraamine: NMR Spectroscopic and Computational Studies.


ABSTRACT: A combination of (1) H, (6) Li, (13) C, and (15) N?NMR spectroscopies and density functional theory computations explores the formation of mixed aggregates by a dilithium salt of a C2 -symmetric chiral tetraamine (Koga's base). Lithium halides, acetylides, alkoxides, and monoalkylamides form isostructural trilithiated mixed aggregates with few exceptions. (6) Li-(13) C and (6) Li-(15) N couplings reveal heretofore undetected transannular contacts (laddering) with lithium acetylides and lithium monoalkylamides. Marked temperature-dependent (15) N chemical shifts seem to be associated with this laddering. Computational studies shed light on the general structures of the aggregates, their penchant for laddering, and the stereochemical consequences of aggregation.

SUBMITTER: Ma Y 

PROVIDER: S-EPMC5226370 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature

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Mixed Aggregates of the Dilithiated Koga Tetraamine: NMR Spectroscopic and Computational Studies.

Ma Yun Y   Mack Kyle A KA   Liang Jun J   Keresztes Ivan I   Collum David B DB   Zakarian Armen A  

Angewandte Chemie (International ed. in English) 20160720 34


A combination of (1) H, (6) Li, (13) C, and (15) N NMR spectroscopies and density functional theory computations explores the formation of mixed aggregates by a dilithium salt of a C2 -symmetric chiral tetraamine (Koga's base). Lithium halides, acetylides, alkoxides, and monoalkylamides form isostructural trilithiated mixed aggregates with few exceptions. (6) Li-(13) C and (6) Li-(15) N couplings reveal heretofore undetected transannular contacts (laddering) with lithium acetylides and lithium m  ...[more]

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