1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation
Тип публикации: Journal Article
Дата публикации: 2011-07-01
scimago Q4
wos Q4
БС2
SJR: 0.179
CiteScore: 1.4
Impact factor: 0.8
ISSN: 10703632, 16083350
General Chemistry
Краткое описание
Quantum chemical method PBE0/cc-pVTZ in conjunction with the polarizable continuum model (PCM) was applied to the calculation of the equilibrium structural parameters of the benzene and naphthalene 1,2,3-oxadiazole derivatives, as well as relevant diazocarbonyl compounds both in the free state and dissolved in dichloromethane. The calculated ionization potentials of benzo-1,2,3-oxadiazole (9.49 eV), 6-diazocyclohexa-2,4-dien-1-one (8.16 eV) and (6-oxocyclohexa-2,4-dien-1-ylidene)carbonyl (8.34 eV) differ from the experimental values no more than by 0.09 eV. The calculations indicate the possible existence of naphtho [2,3-d:6,7-d′]bis(1,2,3-oxadiazole) in the gas phase and in aprotic solvents.
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Semenov S., Makarova M. 1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation // Russian Journal of General Chemistry. 2011. Vol. 81. No. 7. pp. 1555-1557.
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Semenov S., Makarova M. 1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation // Russian Journal of General Chemistry. 2011. Vol. 81. No. 7. pp. 1555-1557.
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TY - JOUR
DO - 10.1134/s1070363211070243
UR - https://doi.org/10.1134/s1070363211070243
TI - 1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation
T2 - Russian Journal of General Chemistry
AU - Semenov, S.G.
AU - Makarova, M.V.
PY - 2011
DA - 2011/07/01
PB - Pleiades Publishing
SP - 1555-1557
IS - 7
VL - 81
SN - 1070-3632
SN - 1608-3350
ER -
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@article{2011_Semenov,
author = {S.G. Semenov and M.V. Makarova},
title = {1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation},
journal = {Russian Journal of General Chemistry},
year = {2011},
volume = {81},
publisher = {Pleiades Publishing},
month = {jul},
url = {https://doi.org/10.1134/s1070363211070243},
number = {7},
pages = {1555--1557},
doi = {10.1134/s1070363211070243}
}
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Semenov, S.G., and M.V. Makarova. “1,2,3-Oxadiazole rings in the aromatic compounds: A quantum-chemical investigation.” Russian Journal of General Chemistry, vol. 81, no. 7, Jul. 2011, pp. 1555-1557. https://doi.org/10.1134/s1070363211070243.