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On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules

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Abstract

The density functional theory (DFT) was used to investigate the chemical behavior of C60 hosting neutral guest molecules (NGM). The deformed atoms in molecules (DAM) allowed identifying the regions of electron density depletion and accumulation. The studied NGM are CH4, NH3, H2O, and HF. Based on dipole moment and polarizabilities analyses it is predicted that the NGM@C60 should be more soluble in polar solvents than C60. The deformations on the surface electron density of the fullerenes explain this finding, which might be relevant for further applications of these systems. It was found that the intrinsic reactivity of studied NGM@C60 is only moderately higher than that of C60. This trend is supported by the global reactivity indexes and the frontier orbitals analyses. The free radical scavenging activity of the studied systems, via single electron transfer, was found to be strongly dependent on the chemical nature of the reacting free radical. The presence of the studied NGM inside the C60 influences only to some extent the reactivity of C60 toward free radicals. The distortion of the electron density on the C60 cage, caused by the NGM, is directly related to the electron withdrawing capacity of the later.

Chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules

The deformations on the surface electron density of the fullerenes explain their dipole moment andpolarizabilities, and thus their increased solubility. The presence of neutral molecules inside the cageinfluences only to some extent the reactivity of C60.

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Acknowledgments

The authors gratefully acknowledge Prof. Rafael López, at Universidad Autónoma de Madrid for his valuable comments. This work was partially supported by the projects SEP-CONACyT 167491. J.R.L.-C. acknowledges the economic support of the Program of Postdoctoral Scholarships from DGAPA (UNAM). L.O. thanks Project LIQUORGAS-S2009/PPQ-1545, Comunidad de Madrid, for financial support. We thank the Laboratorio de Visualización y Cómputo Paralelo at Universidad Autónoma Metropolitana-Iztapalapa for the access to computing facilities.

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Authors and Affiliations

  1. Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col. Vicentina. Iztapalapa., C. P. 09340, México, D. F., Mexico

    Annia Galano, Adriana Pérez-González & Jorge Rafael León-Carmona

  2. Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain

    Lourdes del Olmo

  3. Instituto Politécnico Nacional-UPIICSA, Té 950, Col. Granjas México, C.P. 08400, México, D. F., Mexico

    Misaela Francisco-Marquez

  4. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Circuito Ext. s/n, Ciudad Universitaria, Coyoacán, P. O. Box 70-360, 04510, México, D. F., Mexico

    Jorge Rafael León-Carmona

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  1. Annia Galano
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  2. Adriana Pérez-González
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Correspondence to Annia Galano.

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Galano, A., Pérez-González, A., del Olmo, L. et al. On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules. J Mol Model 20, 2412 (2014). https://doi.org/10.1007/s00894-014-2412-4

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