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Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study

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Abstract

Context

Xanthates are organic compounds of great interest in coordination chemistry due to their different basic sites, which allow them to form complexes with different coordination modes and geometries. These compounds are relevant in the environment and act as heavy metal collectors in aqueous environments. In this theoretical–experimental work, electronic spectroscopy studies of n-propyl xanthate complexes with group 12 metals were performed. This study verified structural differences in these systems, depending on the environment in which they are inserted. In addition, structural differences were observed when the solid was changed to an n-hexane solution. Thus, it was observed that the complexes assume a mononuclear structure in solution, while they present a polymeric form in the solid phase. The electronic spectra obtained through TD-DFT calculations were compared to those of the previously synthesized complexes. In the final theoretical analysis, the main orbitals involved in these transitions were assigned using population analysis calculations. The synthesis of the complexes was confirmed through infrared (MID and FAR), UV‒Vis, Raman, and NMR-1H spectroscopic analyses.

Methods

The structures of the mononuclear and polymeric complexes were optimized in vacuum and n-hexane. Under vacuum, DFT levels M06L/6–311 + + G** + LANL2TZ and M06L/def2-TZVP were used for the mononuclear complexes, and M06L/LANL2DZ + LANL2 were used for the polymer complexes. For the calculations of the mononuclear complexes in n-hexane, the same level of theory was used for the solid state. TD-DFT calculations for 300 excited states were performed with the same levels of theory and used the optimized structures of the complexes. Furthermore, population analysis was carried out on all the systems studied. Gaussian 09 software was used for the structure optimization, TD-DFT, and population analysis calculations. GaussSum software was used to evaluate the molecular orbitals and electronic spectra.

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Acknowledgements

The authors acknowledge the financial support received from the Fundação Carlos Chagas de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ), Pró-Reitoria de Pesquisa, Pós-Graduação e Inovação (Proppi-UFF), and Conselho Nacional de Desenvolvimento Científico e Tecnológico—Brasil (CNPq). Daniella. B. Miranda acknowledges the doctorate fellowship granted for Coordenação de Aperfeiçoamento de Pessoal de Nível Superior—Brasil (CAPES). We would also like to thank the Laboratory of Computational Chemistry, LMQC – UFF.

Funding

This work was supported by Fundação Carlos Chagas de Amparo à Pesquisa do Estado do Rio de Janeiro-FAPERJ (Grant numbers E-26/210.302/2019 and E-26/211.091/2019), Pró-Reitoria de Pesquisa, Pós-Graduação e Inovação-Proppi-UFF (FOPESQ-2020) and Conselho Nacional de Desenvolvimento Científico e Tecnológico—Brasil (CNPq) (Grant number 477833/2013–6).

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  1. Programa de Pós-Graduação em Química, Instituto de Química, Universidade Federal Fluminense, Outeiro de S. João Batista s/n., Centro, Niterói, RJ, 24210-130, Brazil

    Daniella B. de Miranda & Glaucio B. Ferreira

  2. Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense, Outeiro de S. João Batista s/n., Centro, Niterói, RJ, 24210-130, Brazil

    Susana Quintal & Glaucio B. Ferreira

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All authors contributed to the study conception and design of this manuscript. Daniella Miranda wrote the first draft of the manuscript, and Dra. Susana Quintal and Dr. Glaucio Ferreira performed the critical review. All the authors have read and approved the final manuscript.

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de Miranda, D.B., Quintal, S. & Ferreira, G.B. Electronic analysis of n-propyl xanthate complexes with group 12 metals: a theoretical–experimental study. J Mol Model 30, 163 (2024). https://doi.org/10.1007/s00894-024-05950-z

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