Zobrazeno 1 - 4
of 4
pro vyhledávání: '"O. I. Kolbasina"'
Publikováno v:
Journal of Structural Chemistry. 41:194-199
The density functional method (exchange correlation functional Becke3LYP) is used to calculate the potential energy profiles for the reaction of ozone with ethylene. It is shown that “direct” epoxidation of the C = C double bond demands high acti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0b06a9a27df140cbb44a0149e39b0e34
https://doi.org/10.1007/bf02741582
https://doi.org/10.1007/bf02741582
Autor:
O. I. Kolbasina, Ivan I. Zakharov, Georgii M. Zhidomirov, I. V. Yudanov, N. F. Tyupalo, T. N. Semenyuk
Publikováno v:
Journal of Structural Chemistry. 35:176-181
The ab initio LCAO-MO-SCF method with the STO-3G basis set is employed to calculate the electronic structure of different hydrated Fe2+ complexes. The general scheme of the interaction of ozone with Fe2+ (aq) is considered, whose first stage involves
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fc613972f0da3ea2c5eba7501657fc5a
https://doi.org/10.1007/bf02578305
https://doi.org/10.1007/bf02578305
Publikováno v:
Journal of Structural Chemistry. 34:359-362
The geometrical and electronic structure of different molecular O3−H2O complexes has been calculated by the ab initio method in the 4–31G (d, p) basis set with inclusion of electron correlation according to the Moller-Plesset fourth-order perturb
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6e3f7502c7ddd95c4e1420196943edf1
https://doi.org/10.1007/bf00749702
https://doi.org/10.1007/bf00749702
Publikováno v:
ChemInform. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ac560fbade5b913fafc86b1e560e86ff
https://doi.org/10.1002/chin.199251107
https://doi.org/10.1002/chin.199251107