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DFT studies on coordination models for adsorption essays of Cu(II) and Ni(II) solutions in modified silica gel with iminodiacetic groups

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Abstract

Research in functionalized inorganic supports faces special challenges regarding the inmobilization of organic chains and efficient computational methods for the quantum chemical modeling of coordination compounds. The silylant 3-cloropropyltriethoxysilyl (R1) was anchored over silica gel in anhydrous conditions, in order to react with diethyl Iminodiacetate (DIDA) to obtain modified silica gel (R2), which was hydrolized in basic conditions previously synthesized and characterized by S BET, TGA and FTIR spectroscopy to obtain iminodiacetic acid groups IDA to prepare an modified inorganic support (R3) that is able to get hands on metals from the first transition series such as copper and nickel. The obtained experimental values showed that the functionalized grade of R3 corresponds to 0.1598 mmol of the nitrogen indicated that the adsorbed Cu(II) or Ni(II) have the stoichiometry for both cation of 1:1. Based on this relation, the three different structures were proposed to carry out the computational studies using density functional theory (DFT) in its LDA and PW91 with the TZP slater type basis set. The primary coordination sphere of copper(II) or nickel (II) ion in R3 are optimized, structural parameters are calculated, vibrational bands are assigned and energy gaps of frontier orbital (HOMO–LUMO) have been calculated. The calculated results reproduced the experimental data with good agreement. An energy decomposition analysis (EDA) of the different models proposed here was performed and suggest a 1:1 coordination form.

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Acknowledgements

We thank Project RC120001 of the Iniciativa Científica Milenio (ICM) del Ministerio de Economía, Fomento y Turismo del Gobierno de Chile, Fondef DO1I 1092, and FONDECYT 1150629. We thank B.A. Alfonso Inzunza G. for his help with the English translation.

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Authors and Affiliations

  1. Center of Applied Nanosciences (CENAP), Universidad Andres Bello, Ave. Republica 275, Zip Code: 8370146, Santiago, Chile

    Alexander Carreño & Ramiro Arratia-Perez

  2. Departamento de Química Inorgánica, Facultad de Química, Pontificia Universidad Católica de Chile, Avda. Vicuña Mackenna, 4860, Santiago, Chile

    Eduardo Schott, Juan Manuel Manriquez & Ivonne Chavez

  3. Instituto de Ciencias Químicas Aplicadas, Facultad de Ingeniería, Universidad Autónoma de Chile, Av. Pedro de Valdivia 641, Santiago, Chile

    Ximena Zarate

  4. Departamento de Química Orgánica, Facultad de Química, Pontificia Universidad Católica de Chile, Avda. Vicuña Mackenna, 4860, Santiago, Chile

    Juan C. Vega

  5. Laboratorio de Tecnologías Ambientales, Gerencia de Medio Ambiente Y Metrología Química, Fundación Chile, Santiago, Chile

    Miguel Mardones

  6. Pacific Chemical, Parque Industrial de la Reina, Los Ceramistas, 8605, Santiago, Chile

    Miguel Mardones

  7. Department of Chemistry, The University of Texas at Austin 1, University Station A5300, Austin, 78712-0165, USA

    Alan H. Cowley

  8. Núcleo Milenio de Ingeniería Molecular para Catálisis y Biosensores, ICM, Santiago, Chile

    Alexander Carreño, Juan Manuel Manriquez, Ivonne Chavez & Ramiro Arratia-Perez

  9. Department of Fiber Science and Apparel Design, 37 Forest Home Drive, Cornell University, Ithaca, NY, 14850, USA

    Juan P. Hinestroza

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  1. Alexander Carreño
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Correspondence to Alexander Carreño.

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Carreño, A., Schott, E., Zarate, X. et al. DFT studies on coordination models for adsorption essays of Cu(II) and Ni(II) solutions in modified silica gel with iminodiacetic groups. Chem. Pap. 71, 1019–1030 (2017). https://doi.org/10.1007/s11696-016-0022-6

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