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Browsing Natural and Agricultural Sciences by Subject "QTAIM"

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Protonation sequence of linear aliphatic polyamines from intramolecular atomic energies and charges

Cukrowski, Ignacy; Matta, Cherif F. (2011-06)

The analysis of intramolecular atomic energies and charges, obtained from QTAIM, strongly and unambiguously suggests that the most stable HL+ form of a linear triamine H2N(CH2)2NH(CH2)3NH2 (L) has the secondary nitrogen ...
Theoretical investigation of CH,HC contacts and other intramolecular interactions in 2,2′-Bipyridine and itscomplexes with metal ions

De Lange, Jurgens Hendrik (University of Pretoria, 2013)

2,2′-Bipyridine (BPy), one of the most widely used ligands in coordination chemistry, exists naturally in the s-trans conformation but must preorganize to the s-cis conformer in order to form chelating complexes. Lower ...

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