Spectroscopic data on nuclear configuration of dibenzo-p-dioxin in S0, S1, and T1 electronic states

Gastilovich, E. A.; Klimenko, V. G.; Korol’kova, N. V.; Nurmukhametov, R. N.

doi:10.1016/s0301-0104(02)00719-x

Cited by 14 publications

(27 citation statements)

References 13 publications

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“…The ground state equilibrium geometry of DD was computed by using B3LYP [38][39][40] DFT and the cc-pVTZ basis set by Dunning and co-workers [41,42]. The molecule is predicted to have D 2h symmetrical nuclear configuration, in consistency with the results of previous investigations [13][14][15][16][17][18]. The computed nuclear coordinates are provided as Supplementary data S1.…”

Section: Calculationssupporting

confidence: 54%

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Electronic states of dibenzo-p-dioxin. A synchrotron radiation linear dichroism investigation

et al. 2019

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This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Electronic states of dibenzo-p-dioxin. A synchrotron radiation lineardichroism Investigation.

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Section: Calculationssupporting

confidence: 54%

“…The most harmful dioxins are believed to be halogen derivatives of dibenzo-p-dioxin (DD, Chart 1) and these compounds have attracted particular attention. The molecular and electronic structure of DD and its derivatives have thus been studied by several authors [9][10][11][12][13][14][15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Electronic states of dibenzo-p-dioxin. A synchrotron radiation linear dichroism investigation

et al. 2019

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“…The optimized geometries and the calculated vibrational frequencies of phenol, DD, and 1-MCDD at the MPWB1K/6-31+G(d,p) level are in good agreement with the available experimental values (29)(30)(31)(32), and the relative error remains within 1.5% for the geometrical parameters and 8.0% for the vibrational frequencies except for the lowest frequency of DD, with the relative error up to 11.5%. In order to verify the reliability of the energies, we calculated the reaction enthalpies for the reactions of Ph+2-CPfDD+H 2 +HCl and Ph+2-CPf1-MCDD+2H 2 Under typical incinerator conditions, (chloro)phenoxy radicals can be produced from (chloro)phenols through loss of the phenoxyl-hydrogen via unimolecular, bimolecular, or possibly other low-energy pathways (including heterogeneous reactions).…”

Section: Resultssupporting

confidence: 81%

Dioxin Formations from the Radical/Radical Cross-Condensation of Phenoxy Radicals with 2-Chlorophenoxy Radicals and 2,4,6-Trichlorophenoxy Radicals

Gao

et al. 2010

Environ. Sci. Technol.

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It is important to understand the role of phenol in the dioxin formations because it is present in the high amount in municipal waste incinerators (MWIs). The formation mechanism of dioxins from the cross-condensation of PhRs with 2-CPRs and 2,4,6-TCPRs was investigated by using hybrid density functional theory (DFT) and compared with the dioxin formation mechanism from the self-condensation of single chlorophenol precursors. The geometrical parameters were optimized at the MPWB1K level with the 6-31+G(d,p) basis set without symmetry constraints. Single-point energy calculations were carried out at the MPWB1K/6-311+G(3df,2p) level of theory. The rate constants were deduced by using canonical variational transition-state (CVT) theory with small curvature tunneling (SCT) contribution over the temperature range of 600-1200 K. The Arrhenius formulas were reported for the first time. Results show that phenol is responsible for the formation of dioxin congeners. This work, together with results already published from our group, provides a comprehensive investigation of the homogeneous gas-phase formation of dioxins from (chloro)phenol precursors and should help to clarify the formation mechanism of dioxins in real waste combustion and to develop more effective control strategies.

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“…In particular, it was discussed whether the molecule in the S 0 ground state had a planar D 2h symmetrical structure or a non-planar "butterfly" conformation with C 2v symmetry (see Refs. [1][2][3][4][5] and literature cited therein). The question was apparently settled in 2002 when Gastilovich et al [1] analyzed a collection of spectroscopic data and concluded that the ground state had a planar D 2h symmetrical nuclear configuration.…”

Section: Introductionmentioning

confidence: 99%

“…[1][2][3][4][5] and literature cited therein). The question was apparently settled in 2002 when Gastilovich et al [1] analyzed a collection of spectroscopic data and concluded that the ground state had a planar D 2h symmetrical nuclear configuration. Similar planar molecular geometries were deduced by Gastilovich et al [1] for the excited electronic singlet and triplet states, S 1 and T 1 .…”

Section: Introductionmentioning

confidence: 99%

Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries

Spanget‐Larsen

2019

Computational and Theoretical Chemistry

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This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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Spectroscopic data on nuclear configuration of dibenzo-p-dioxin in S0, S1, and T1 electronic states

Cited by 14 publications

References 13 publications

Electronic states of dibenzo-p-dioxin. A synchrotron radiation linear dichroism investigation

Electronic states of dibenzo-p-dioxin. A synchrotron radiation linear dichroism investigation

Dioxin Formations from the Radical/Radical Cross-Condensation of Phenoxy Radicals with 2-Chlorophenoxy Radicals and 2,4,6-Trichlorophenoxy Radicals

Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries

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