A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method

O. Kh Poleshchuk, J. Koput, J. N. Latosińska, B. Nogaj

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    Abstract

    Electronic structures of SbCl5.L and SnCl4.L2 complexes were studied by the semiempirical PM3 method. The results were compared with the data from 35Cl NQR and 121Sb NQR studies and Mossbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.

    Original languageEnglish
    Pages (from-to)267-275
    Number of pages9
    JournalJournal of Molecular Structure
    Volume380
    Issue number3
    DOIs
    Publication statusPublished - 15 Jul 1996

    Fingerprint

    Electronic structure
    Carrier concentration
    Electrons
    electronic structure
    quadrupoles
    stannic chloride
    energy

    Keywords

    • Mossbauer spectroscopy
    • Nuclear quadrupole resonance spectroscopy
    • PM3 calculation

    ASJC Scopus subject areas

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

    Cite this

    A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method. / Poleshchuk, O. Kh; Koput, J.; Latosińska, J. N.; Nogaj, B.

    In: Journal of Molecular Structure, Vol. 380, No. 3, 15.07.1996, p. 267-275.

    Research output: Contribution to journalArticle

    Poleshchuk, O. Kh ; Koput, J. ; Latosińska, J. N. ; Nogaj, B. / A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method. In: Journal of Molecular Structure. 1996 ; Vol. 380, No. 3. pp. 267-275.
    @article{bce533bd6e944fb9bcc8a3e55623bcee,
    title = "A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method",
    abstract = "Electronic structures of SbCl5.L and SnCl4.L2 complexes were studied by the semiempirical PM3 method. The results were compared with the data from 35Cl NQR and 121Sb NQR studies and Mossbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.",
    keywords = "Mossbauer spectroscopy, Nuclear quadrupole resonance spectroscopy, PM3 calculation",
    author = "Poleshchuk, {O. Kh} and J. Koput and Latosińska, {J. N.} and B. Nogaj",
    year = "1996",
    month = "7",
    day = "15",
    doi = "10.1016/0022-2860(96)09224-1",
    language = "English",
    volume = "380",
    pages = "267--275",
    journal = "Journal of Molecular Structure",
    issn = "0022-2860",
    publisher = "Elsevier",
    number = "3",

    }

    TY - JOUR

    T1 - A study of electronic structure of SbCI5.L and SnCl4.L2 complexes by the PM3 method

    AU - Poleshchuk, O. Kh

    AU - Koput, J.

    AU - Latosińska, J. N.

    AU - Nogaj, B.

    PY - 1996/7/15

    Y1 - 1996/7/15

    N2 - Electronic structures of SbCl5.L and SnCl4.L2 complexes were studied by the semiempirical PM3 method. The results were compared with the data from 35Cl NQR and 121Sb NQR studies and Mossbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.

    AB - Electronic structures of SbCl5.L and SnCl4.L2 complexes were studied by the semiempirical PM3 method. The results were compared with the data from 35Cl NQR and 121Sb NQR studies and Mossbauer spectra. A good correlation was obtained between the calculated and experimental values of quadrupole coupling constants. The calculated energies of the donor acceptor bond formation were compared with the degree of electron density transfer. The derived correlation dependences between the above two parameters suggest different properties for cis and trans complexes.

    KW - Mossbauer spectroscopy

    KW - Nuclear quadrupole resonance spectroscopy

    KW - PM3 calculation

    UR - http://www.scopus.com/inward/record.url?scp=0030586184&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0030586184&partnerID=8YFLogxK

    U2 - 10.1016/0022-2860(96)09224-1

    DO - 10.1016/0022-2860(96)09224-1

    M3 - Article

    VL - 380

    SP - 267

    EP - 275

    JO - Journal of Molecular Structure

    JF - Journal of Molecular Structure

    SN - 0022-2860

    IS - 3

    ER -