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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | M. G. Siskos, | en |
| dc.contributor.author | V.G. Kontogianni, | en |
| dc.contributor.author | C. G. Tsiafoulis, | en |
| dc.contributor.author | A. G. Tzakos | en |
| dc.contributor.author | I. P. Gerothanassis | en |
| dc.date.accessioned | 2015-11-24T16:40:29Z | - |
| dc.date.available | 2015-11-24T16:40:29Z | - |
| dc.identifier.uri | https://olympias.lib.uoi.gr/jspui/handle/123456789/8283 | - |
| dc.rights | Default Licence | - |
| dc.title | Investigation of solute-solvent interactions in phenol compounds: accurate ab initio calculations of solvent effects on 1H NMR chemical shifts | en |
| heal.type | journalArticle | - |
| heal.type.en | Journal article | en |
| heal.type.el | Άρθρο Περιοδικού | el |
| heal.identifier.primary | 10.1039/C3OB41556B | - |
| heal.identifier.secondary | http://pubs.rsc.org/en/content/articlelanding/2013/OB/c3ob41556b#!divAbstract | - |
| heal.access | campus | - |
| heal.recordProvider | Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας | el |
| heal.publicationDate | 2013 | - |
| heal.abstract | Accurate 1H chemical shifts of the -OH groups of polyphenol compounds can be calculated, compared to experimental values, using a combination of DFT, polarizable continuum model (PCM) and discrete solute-solvent hydrogen bond interactions. The study focuses on three molecular solutes: phenol, 4-methylcatechol and the natural product genkwanin in DMSO, acetone, acetonitrile, and chloroform. Excellent linear correlation between experimental and computed chemical shifts (with the GIAO method at the DFT/B3LYP/6-311++G(2d,p) level) was obtained with minimization of the solvation complexes at the DFT/B3LYP/6-31+G(d) and DFT/B3LYP/6-311++G(d,p) level of theory with a correlation coefficient of 0.991. The use of the DFT/B3LYP/6-31+G(d) level of theory for minimization could provide an excellent means for the accurate prediction of the experimental OH chemical shift range of over 8 ppm due to: (i) strong intramolecular and solute-solvent intermolecular hydrogen bonds, (ii) flip-flop intramolecular hydrogen bonds, and (iii) conformational effects of substituents of genkwanin. The combined use of ab initio calculations and experimental 1H chemical shifts of phenol -OH groups provides a method of primary interest in order to obtain detailed structural, conformation and electronic description of solute-solvent interactions at a molecular level. | en |
| heal.publisher | Royal Society of Chemistry | en |
| heal.journalName | Org. Biomol. Chem. | en |
| heal.journalType | peer reviewed | - |
| heal.fullTextAvailability | TRUE | - |
| Appears in Collections: | Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά). ΧΗΜ | |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Siskos-2013-Investigation of solute.pdf | 3.63 MB | Adobe PDF | View/Open Request a copy |
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