The asymmetry parameter of the electric field gradient tensor of TiCl4 and its complexes studied by NQR nutation spectroscopy

O. Kh Poleshchuk, B. Nogaj, J. N. Latosińska, A. Glaser, M. Ostafin

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    Nuclear Quadrupole Resonance (NQR) Nutation Spectroscopy studies and INDO calculations of the electronic structure of TiCl4 and its complexes have been performed. An explanation of the changes of the NQR frequencies and asymmetry parameters upon complex formation have been proposed. The populations of the TiCl4 orbitals have been estimated for different crystallographic structures and compared with the population of the TiCl42CH3CN orbitals. The values of the experimental 35Cl NQR frequencies correlated with the calculated ones. Moreover, there is good agreement between the experimentally determined and calculated nutation spectra asymmetry parameter for TiCl4. The results of the INDO calculations showed that the Ti-Cl bond order decreases upon complex formation and consequently the 35Cl NQR frequencies decrease and the asymmetry parameter increases. On the basis of the results of the quantum chemical calculations the population of the 3pπ chlorine orbital decreases when the molecular structure changes from TiCl4 (Td) to TiCl4 (D(4h)). The electron density transfer from the pπ orbital of the chlorine atom to the dπ orbital of the Ti atom decreases due to complex formation. It was found that the INDO method is suitable for determining the electron distribution in TiCl4 and its complexes.

    Original languageEnglish
    Pages (from-to)153-156
    Number of pages4
    JournalJournal of Molecular Structure
    Volume415
    Issue number1-2
    DOIs
    Publication statusPublished - 11 Aug 1997

    Fingerprint

    Nuclear quadrupole resonance
    nutation
    nuclear quadrupole resonance
    Tensors
    Spectrum Analysis
    Electric fields
    asymmetry
    Spectroscopy
    tensors
    orbitals
    gradients
    electric fields
    spectroscopy
    Chlorine
    chlorine
    Electrons
    Population
    Atoms
    electron distribution
    atoms

    Keywords

    • Ab initio calculations
    • INDO
    • Nuclear quadrupole resonance spectroscopy
    • Nutation spectroscopy
    • Quantum chemical calculations

    ASJC Scopus subject areas

    • Structural Biology
    • Organic Chemistry
    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics

    Cite this

    The asymmetry parameter of the electric field gradient tensor of TiCl4 and its complexes studied by NQR nutation spectroscopy. / Poleshchuk, O. Kh; Nogaj, B.; Latosińska, J. N.; Glaser, A.; Ostafin, M.

    In: Journal of Molecular Structure, Vol. 415, No. 1-2, 11.08.1997, p. 153-156.

    Research output: Contribution to journalArticle

    Poleshchuk, O. Kh ; Nogaj, B. ; Latosińska, J. N. ; Glaser, A. ; Ostafin, M. / The asymmetry parameter of the electric field gradient tensor of TiCl4 and its complexes studied by NQR nutation spectroscopy. In: Journal of Molecular Structure. 1997 ; Vol. 415, No. 1-2. pp. 153-156.
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    abstract = "Nuclear Quadrupole Resonance (NQR) Nutation Spectroscopy studies and INDO calculations of the electronic structure of TiCl4 and its complexes have been performed. An explanation of the changes of the NQR frequencies and asymmetry parameters upon complex formation have been proposed. The populations of the TiCl4 orbitals have been estimated for different crystallographic structures and compared with the population of the TiCl42CH3CN orbitals. The values of the experimental 35Cl NQR frequencies correlated with the calculated ones. Moreover, there is good agreement between the experimentally determined and calculated nutation spectra asymmetry parameter for TiCl4. The results of the INDO calculations showed that the Ti-Cl bond order decreases upon complex formation and consequently the 35Cl NQR frequencies decrease and the asymmetry parameter increases. On the basis of the results of the quantum chemical calculations the population of the 3pπ chlorine orbital decreases when the molecular structure changes from TiCl4 (Td) to TiCl4 (D(4h)). The electron density transfer from the pπ orbital of the chlorine atom to the dπ orbital of the Ti atom decreases due to complex formation. It was found that the INDO method is suitable for determining the electron distribution in TiCl4 and its complexes.",
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    AU - Glaser, A.

    AU - Ostafin, M.

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