The study of aggregation reactions in self-assembled systems is of great scientific interest due to the wide range of applications which such resulting columns can play. Herein, we had the objective of investigating the general properties of supramolecular columns formed coordination complexes which contain platinum, palladium and zinc. This investigation was carried through the semiempirical method PM7. The investigated supramolecular aggregates were optimized, and their optimized geometries were subjected to thermochemical calculations. In this sense we could probe the influences of metals and ligands onto the general mechanisms and columnar properties, once were herein used two different ligands. The two ligands were 2,6-bis(1H-1,2,4-triazole-5il)pyridine and oligophenyleneethynediyl (OPE) pyridine derivatives. COSMO solvation model-based calculations in water and methylcyclohexane (MCH) were performed in order to evaluate solvents effects on dimerization Gibbs energies of the studied systems.
Agradeço ao Prof. Dr. Juarez L. F. Da Silva pela orientação, organização do trabalho e provisão de infra-estrutura, as quais permitiram o incremento do meu conhecimento e o acesso em detalhes da evolução de propriedades físico-químicas de dicalcogenetos de metais de transição. Agradeço profundamente a oportunidade que me foi dada de trabalhar no Grupo de Teoria Quântica de Nanomateriais (QTNano). Agradeço o apoio financeiro da CAPES (Código Financeiro 001), CNPq, FUSP, FAPESP, Shell e ANP (processos 2017/11631-2 e 2018/21401-7) e à infra-estrutura de computação fornecida pelo LNCC/MCTI (recursos HPC do SDumont) e HPC da Superintendência de Tecnologia e Informação da USP através dos clusters do grupo e do Águia. Ademais, agradeço a meus parceiros de pesquisa do QTNano e amigos, dos quais cito:
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