A quantum chemical cluster approach to study adsorption of some nitro compounds on the {100} α-quartz surface

• Дата: 2012
• Автори: Tsendra, O., Gorb, L., Lobanov, V., Leszczynski, J.
• Мова: English
• Опубліковано: 2012
• Теми: Теория химического строения и реакционной способности поверхности
• Онлайн доступ: http://dspace.nbuv.gov.ua/handle/123456789/147866
• Назва журналу: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Цитувати: A quantum chemical cluster approach to study adsorption of some nitro compounds on the {100} α-quartz surface / O. Tsendra, L. Gorb, V. Lobanov, J. Leszczynski // Поверхность. — 2012. — Вип. 4 (19). — С. 7-18. — Бібліогр.: 37 назв. — англ.

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.