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Квантовохімічний кластерний підхід при дослідженні адсорбції деяких нітросполук на поверхні грані {100} α-кварцу

This quantum chemical research, carried out using the density functional theory M06-2x DFT method with the 6‑31G(d,p) basis set and the three-layer ONIOM method (Gaussian09 program package), shows that alpha-quartz can moderately adsorb some nitrogen compounds, specifically, 2,4,6-trinitrotoluene (T...

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Date:2012
Author Affiliations:
  • O. Tsendra — Міждисциплінарний центр по дослідженню токсичності нанооб’єктів Джексон / Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • L. Gorb — Badger Technical Services, LLC
  • V. V. Lobanov — Інститут хімії поверхні ім. О.О. Чуйка Національної академії наук України
  • J. Leszczynski — Міждисциплінарний центр по дослідженню токсичності нанооб’єктів Джексон
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Main Authors: Tsendra, O., Gorb, L., Lobanov, V. V., Leszczynski, J.
Format: Article
Language:English
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2012
Online Access:https://surfacezbir.com.ua/index.php/surface/article/view/467
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Journal Title:Surface
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Surface
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Summary:This quantum chemical research, carried out using the density functional theory M06-2x DFT method with the 6‑31G(d,p) basis set and the three-layer ONIOM method (Gaussian09 program package), shows that alpha-quartz can moderately adsorb some nitrogen compounds, specifically, 2,4,6-trinitrotoluene (TNT),2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAn), and 3-nitro-1,2,4-triazole-5-one (NTO). The adsorption mechanism for all four considered nitro compounds was found to be similar. The main kind of surface binding is physical adsorption which occurs mainly due to hydrogen bonding, stacking interactions provided additional stabilization. From the Atoms-In-Molecules analysis of the studied systems it can be concluded that the adsorption energy is proportional to the number of intermolecular interactions between the target molecule and the surface. The energetically most favored position of the adsorbates over the mineral surface was found to be the parallel one.

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