jamtJournal of Advanced Materials and TechnologiesJournal of Advanced Materials and Technologies2782-21922782-2206ФГБОУ ВО «ТГТУ»10.17277/jamt-2025-10-02-141-153jamt-74Research ArticleСтатьиТеоретическое изучение механизма взаимодействия производных триалкиламинов с поверхностью фталоцианина медиTheoretical investigation of the interaction mechanism of trialkylamine derivatives with the copper phthalocyanine surfacehttps://orcid.org/0000-0003-3690-4565ДегтяревА. А.DegtyarevA. A.Дегтярев Андрей Александрович, кандидат технических наук, доцент

Тамбов

Andrey A. Degtyarev, Cand. Sc. (Eng.), Associate ProfessorTambovhttps://orcid.org/0000-0003-3413-4763ТришинаА. В.TrishinaA. V.Тришина Александра Викторовна, ассистент

Тамбов

Alexandra V. Trishina, AssistantTambovhttps://orcid.org/0000-0002-2746-3545РостоваД. П.RostovaD. P.Ростова Дария Павловна, аспирант

Тамбов

Dariya P. Rostova, PostgraduateTambovТамбовский государственный технический университетРоссияTambov State Technical UniversityRussian Federation202517022026102141153Copyright © Дегтярев А.А., Тришина А.В., Ростова Д.П., 20262026Дегтярев А.А., Тришина А.В., Ростова Д.П.Degtyarev A.A., Trishina A.V., Rostova D.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://jamt.elpub.ru/jour/article/view/74

Проведено теоретическое исследование механизмов сорбции трипропиламина, триизопропиламина, тригидроксипропиламинов и хлорида тетрапропиламмония на поверхности фталоцианина меди, включающей атом металла на уровне теории функционала плотности. В качестве инструментов изучения механизма взаимодействия молекулы сорбата с поверхностью использовались критические точки QTAIM, IRI и распределения зарядов в комплексах сорбат-сорбент. Определено, что триалкиламины имеют более высокую энергию связи с поверхностью, чем триалкиламиноспирты, за счет меньшей энергии взаимодействия с растворителем. Во всех случаях связь молекул сорбата с поверхностью в основном имеет электростатический и дисперсионный механизм, однако присутствие связей с перекрытием орбиталей существенно увеличивает стабильность комплексов. Комплекс с солью четвертичного аммониевого основания является самым стабильным за счет сочетания электростатического и орбитального механизмов. В комплексе с четвертичным аммониевым катионом наблюдается существенная поляризация поверхности по направлению вглубь кристалла, что может увеличивать энергию взаимодействия между молекулами в приповерхностных слоях и уменьшать растворимость модифицированных таким образом частиц в полярных растворителях. Во всех комплексах с перекрытием орбиталей со стороны поверхности участвует 3dz 2 -орбитали атома меди.

The paper presents a theoretical study of the sorption mechanisms of tripropylamine, triisopropylamine, trihydroxypropylamines, and tetrapropylammonium chloride on the surface of copper phthalocyanine containing a metal atom, using density functional theory. The critical points of QTAIM, IRI, and charge distributions in sorbate-sorbent complexes were analyzed to investigate the interaction mechanism between the sorbate molecule and the surface. It was found that trialkylamines exhibit a higher binding energy with the surface than trialkylaminoalcohols due to their lower interaction energy with the solvent. In all cases, the binding of sorbate molecules to the surface is primarily driven by electrostatic and dispersion interactions; however, the presence of bonds with orbital overlap significantly enhances the stability of the complexes. The complex with the quaternary ammonium salt is the most stable due to a combination of electrostatic and orbital interactions. In the complex with a quaternary ammonium cation, significant polarization of the surface toward the crystal interior is observed, which may increase the interaction energy between molecules in the surface layers and reduce the solubility of modified particles in polar solvents. In all complexes with orbital overlap, the 3dz 2 -orbitals of the copper atom contribute from the surface side.

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The authors declare that there are no conflicts of interest present.