Елементарні акти реакції відновлення молекулярного кисню на допованому нітрогеном sp2-вуглецевому кластері: квантовохімічне дослідження

Density functional theory (B3LYP, 6-31 G**) was used to calculate the spatial and electronic structure of the oxygen molecule complexes with the coronene molecule and its nitrogen-containing analog, where two nitrogen atoms are in the para positions of the central hexagon. Within the framework of an...

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Bibliographic Details
Date:2017
Main Authors: Demyanenko, E. N., Karpenko, O. S., Lobanov, V. V., Kartel, N. T.
Format: Article
Language:Russian
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2017
Online Access:https://surfacezbir.com.ua/index.php/surface/article/view/631
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Journal Title:Surface
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