A correction of the neglected tautomerism in the spectra prediction of o-methoxyaniline terminated monoazonaphthols: DFT and 15 N NMR study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F24%3A50021649" target="_blank" >RIV/62690094:18470/24:50021649 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732224011905?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732224011905?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2024.125134" target="_blank" >10.1016/j.molliq.2024.125134</a>
Alternative languages
Result language
angličtina
Original language name
A correction of the neglected tautomerism in the spectra prediction of o-methoxyaniline terminated monoazonaphthols: DFT and 15 N NMR study
Original language description
In a paper of Zhu and co-workers ("Study of the electronic effect and quantitative spectra predictions of omethoxyanilineterminated monoazonaphthols: a combined experimental and DFT study" by Guoxun Zhu, Yan Lin, Wenxian Zhou, Huacan Song and Zhengquan Li, RSC Advances, 2023, 13, 33736), the authors derived a protocol for the absorption spectra prediction is sulphonated azo naphthols assuming that they exist as single azo tautomers. However, as it is well known before and as shown by the available experimental data and the calculations, performed in this note, the studied dyes exist almost solely in hydrazone tautomeric form, which unavoidably affects the conclusions and linear relations made in the original paper. A detailed benchmarking on the spectra prediction, involving 39 density functionals (33 of them hybrid and 6 - pure) indicates that there is no a functional correctly predicting the absorption spectra of the tautomers in azo naphthols.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of molecular liquids
ISSN
0167-7322
e-ISSN
1873-3166
Volume of the periodical
406
Issue of the periodical within the volume
July
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
"Article Number:125134"
UT code for WoS article
001248424000001
EID of the result in the Scopus database
2-s2.0-85194585598