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  • 1.
    de Almeida, Katia Júlia
    et al.
    KTH.
    Murugan, N. Arul
    KTH.
    Rinkevicius, Zilvinas
    KTH.
    Hugosson, Håkan Wilhelm
    KTH.
    Vahtras, Olav
    KTH.
    Ågren, Hans
    KTH.
    Cesar, Amary
    Universidade Federal de Minas Gerais.
    Conformations, structural transitions and visible near-infrared absorption spectra of four-, five- and six-coordinated Cu(ii) aqua complexes2009In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 11, no 3, p. 508-519Article in journal (Refereed)
    Abstract [en]

    We have performed Car–Parrinello molecular dynamics simulations at ambient conditions for four-, five- and six-coordinated Cu(II) aqua complexes. The molecular geometry has been investigated in terms of Cu–O, Cu–H bond lengths and O–Cu–O bond angles and compared with earlier experimental measurement results and theoretical calculations. We find that the average Cu–O and Cu–H bond lengths increase with increasing coordination number. We have also observed relatively faster structural transition in the case of five-coordinated complex between trigonal bipyramidal and square pyramidal geometry. This result deviates from the findings of the earlier report (A. Pasquarello et al., Science, 2001, 291, 856) on copper(II) in aqueous solution and we attribute these differences to the neglect of solvent environment in our calculations. The averaged absorption spectra for the copper(II) aqua complexes have been computed using spin-restricted density functional linear response formalism taking 100 snap shots from a trajectory of 0.48 ps. We find that the calculated spectra are significantly different, showing clear features that distinguish each coordination model. Comparison with the experimentally reported absorption spectra is made wherever it is possible and the results obtained favor the distorted fivefold-coordination arrangement for the molecular structure of the Cu(II) ion in aqueous solution.

  • 2.
    Murugan, N. Arul
    et al.
    KTH.
    Hugosson, Håkan Wilhelm
    KTH.
    Investigations into conformational transitions and solvation structure of a 7-piperidino-5,9-methanobenzo[8] annulene in water2008In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 10, no 40, p. 6135-6135Article in journal (Refereed)
    Abstract [en]

    Solvation shell structure of a 7-piperidino-5,9-methanobenzo[8] annulene (PMA) in water has been investigated in ambient conditions using both molecular dynamics (MD) and Car-Parrinello molecular dynamics (CPMD) calculations. From the MD calculations, we find that this molecule exists in three major conformational states out of which two are in twist-boat forms and one in chair form. Due to the limited time scale accessible in CPMD simulations, we have studied all the three conformational states separately using CPMD. The molecular geometry, electronic charge distribution and solvation structure for all three forms are investigated. The stability order of the chair and twist-boat conformations in water solvent has been reversed when compared to the gaseous phase results and in the case of polar aprotic solvents (J. Org. Chem., 1999, 61, 5979). From the radial distribution function, we find that the solvent density around the chair form is significantly lower, which has to be directly related to the smaller solvent accessible area for this conformation and this is in complete agreement with earlier reports. Among the findings are that the solvation shell structure around the nitrogen atom in the chair form of PMA is considerably different from the open conformational forms or the twist-boat forms. The dipole moment for the closed form is found to be significantly larger when compared to the twist-boat forms.

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