Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
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Publisher
Switzerland: MDPI AG
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Language
English
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Switzerland: MDPI AG
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The performance of 26 hybrid density functionals was tested against a tautomeric dataset (TautData), containing experimental information for the keto-enol tautomeric equilibrium in 16 tautomeric azodyes and Schiff bases in cyclohexane, carbon tetrachloride and acetonitrile. The results have shown that MN12-SX, BHandH and M06-2X can be used to descr...
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Full title
Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
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TN_cdi_doaj_primary_oai_doaj_org_article_e58dbd9b032345f6b2ac3c26924dd7f3
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_e58dbd9b032345f6b2ac3c26924dd7f3
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules24122252
