Experimental and Theoretical IR Spectra of 2-Nitrosopyridines
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F20%3A00552733" target="_blank" >RIV/61388963:_____/20:00552733 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.5562/cca3820" target="_blank" >https://doi.org/10.5562/cca3820</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.5562/cca3820" target="_blank" >10.5562/cca3820</a>
Alternative languages
Result language
angličtina
Original language name
Experimental and Theoretical IR Spectra of 2-Nitrosopyridines
Original language description
Previously unknown IR spectra of 2-nitrosopyridines 1−3 were recorded in the solid phase after cryogenic photolysis of their dimers, and identified by the comparison with the corresponding theoretical spectra. Optimal results were obtained with double-hybrid (DH) density functionals and def2-TZVP basis set, the best being DSD-PBEP86-D3(BJ), B2GP-PLYP-D3(BJ) and mPW2-PLYP-D2. Experimental frequencies were obtained by scaling harmonic frequencies with appropriate scaling factors, either taken from the literature or calculated using modified HFREQ2014 dataset. In the case of DH functionals, anharmonic frequencies do not offer any advantage in comparison with the scaled harmonic ones. Unexpectedly, all non-DH density functionals, including highly praised ωB97X-V and ωB97M-V, have serious problems with normal modes containing N=O bond stretching vibration. It was concluded that the origin of the problem is in the nitroso group itself, most likely caused by its multireference character. The best results among non-DH functionals were achieved at TPSSh-D3(BJ)/def2-TZVP level of theory.
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
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Croatica Chemica Acta
ISSN
0011-1643
e-ISSN
1334-417X
Volume of the periodical
93
Issue of the periodical within the volume
4
Country of publishing house
HR - CROATIA
Number of pages
9
Pages from-to
339-347
UT code for WoS article
000751672900012
EID of the result in the Scopus database
2-s2.0-85123114191