Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory

N. Saito, A. Fuwa

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    1 Citation (Scopus)

    Abstract

    In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.

    Original languageEnglish
    Title of host publicationProceedings of the TMS Fall Extraction and Processing Conference
    EditorsI. Gaballah, J. Hager, R. Solozabal
    Pages2009-2018
    Number of pages10
    Volume3
    Publication statusPublished - 1999
    EventGlobal Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999) - San Sebastian
    Duration: 1999 Sep 51999 Sep 9

    Other

    OtherGlobal Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999)
    CitySan Sebastian
    Period99/9/599/9/9

    Fingerprint

    Dioxins
    Molecular orbitals
    Polychlorinated Biphenyls
    Thermodynamics
    Polychlorinated biphenyls
    Specific heat
    Entropy
    Hamiltonians
    Statistical mechanics
    Phenols
    Hot Temperature

    ASJC Scopus subject areas

    • Filtration and Separation

    Cite this

    Saito, N., & Fuwa, A. (1999). Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. In I. Gaballah, J. Hager, & R. Solozabal (Eds.), Proceedings of the TMS Fall Extraction and Processing Conference (Vol. 3, pp. 2009-2018)

    Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. / Saito, N.; Fuwa, A.

    Proceedings of the TMS Fall Extraction and Processing Conference. ed. / I. Gaballah; J. Hager; R. Solozabal. Vol. 3 1999. p. 2009-2018.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    Saito, N & Fuwa, A 1999, Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. in I Gaballah, J Hager & R Solozabal (eds), Proceedings of the TMS Fall Extraction and Processing Conference. vol. 3, pp. 2009-2018, Global Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999), San Sebastian, 99/9/5.
    Saito N, Fuwa A. Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. In Gaballah I, Hager J, Solozabal R, editors, Proceedings of the TMS Fall Extraction and Processing Conference. Vol. 3. 1999. p. 2009-2018
    Saito, N. ; Fuwa, A. / Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory. Proceedings of the TMS Fall Extraction and Processing Conference. editor / I. Gaballah ; J. Hager ; R. Solozabal. Vol. 3 1999. pp. 2009-2018
    @inproceedings{e889a8bc28d94bfdbebccf7a8dbb2d74,
    title = "Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory",
    abstract = "In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.",
    author = "N. Saito and A. Fuwa",
    year = "1999",
    language = "English",
    volume = "3",
    pages = "2009--2018",
    editor = "I. Gaballah and J. Hager and R. Solozabal",
    booktitle = "Proceedings of the TMS Fall Extraction and Processing Conference",

    }

    TY - GEN

    T1 - Thermodynamic function derivation of dioxin substances using semi-empirical molecular orbital theory

    AU - Saito, N.

    AU - Fuwa, A.

    PY - 1999

    Y1 - 1999

    N2 - In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.

    AB - In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.

    UR - http://www.scopus.com/inward/record.url?scp=0033488828&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=0033488828&partnerID=8YFLogxK

    M3 - Conference contribution

    AN - SCOPUS:0033488828

    VL - 3

    SP - 2009

    EP - 2018

    BT - Proceedings of the TMS Fall Extraction and Processing Conference

    A2 - Gaballah, I.

    A2 - Hager, J.

    A2 - Solozabal, R.

    ER -