✦ LIBER ✦
Boronic acids as molecular sensors NBO analysis and 13C chemical shifts as tools for evaluation of DFT geometry optimization of complexes of diphenylmethane 3,3′-diboronic acids and glucose
✍ Scribed by Rolf Uggla; Markku R. Sundberg; Vesa Nevalainen
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 425 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0957-4166
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✦ Synopsis
Studies on the formation of bisdentate complexes of diphenylmethane-3,3'-diboronic acid I and glucose were carried out using DFT methods. A 1,2-and 5,6-coordinated complex (i. e.
- was chosen (on the basis of a recent NMR spectroscopic study) as a most probable model of plausible isomeric structures which I could form as reacting with hydroxylic positions (total of 5) of glucose (in the furanose form). The optimized structure of 2 was found to be closely similar to that proposed on the basis of the earlier NMR study. The calculated ~3C NMR shifts were closely similar to the measured ones. A more glucose selective analog of the sensor 1 was proposed.