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Density functional theoretical study on attachment sites of Mg2+and Ca2+and metal ion affinity to Crenulatin molecule

✍ Scribed by Xinlu Cheng; Xinfang Su; Xingwen Zhao; Hengjie Chen


Book ID
106538276
Publisher
Springer
Year
2008
Tongue
English
Weight
418 KB
Volume
19
Category
Article
ISSN
1040-0400

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A density functional theoretical study o
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## Abstract The tautomerism of pyridones and 1,2,4‐triazoles related to two crown ethers and two crown esters derived from these heterocycles was studied theoretically. For the four macrocycles, Bradshaw identified a single tautomer by __X__‐ray crystallography. To rationalize these findings, a ser