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

Jens Spanget-Larsen

doi:10.1016/j.comptc.2019.112551

Dibenzo-p-dioxin

Twisted and puckered excited state molecular geometries

Jens Spanget-Larsen

Institut for Naturvidenskab og Miljø

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Resumé

The title compound is generally acknowledged to have a planar D_2h symmetrical molecular geometry in the ground state S₀, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S₁ and T₁. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S₁) a twisted, propeller-like geometry with D₂ symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T₁).

Originalsprog	Engelsk
Artikelnummer	112551
Tidsskrift	Computational and Theoretical Chemistry
Vol/bind	2019
Udgave nummer	1164
Antal sider	4
ISSN	2210-271X
DOI	https://doi.org/10.1016/j.comptc.2019.112551
Status	Udgivet - 15 sep. 2019

Citer dette

Spanget-Larsen, J. (2019). Dibenzo-p-dioxin: Twisted and puckered excited state molecular geometries. Computational and Theoretical Chemistry, 2019(1164), [112551]. https://doi.org/10.1016/j.comptc.2019.112551

Spanget-Larsen, Jens. / Dibenzo-p-dioxin : Twisted and puckered excited state molecular geometries. I: Computational and Theoretical Chemistry. 2019 ; Bind 2019, Nr. 1164.

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title = "Dibenzo-p-dioxin: Twisted and puckered excited state molecular geometries",

abstract = "The title compound is generally acknowledged to have a planar D2h symmetrical molecular geometry in the ground state S0, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S1 and T1. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S1) a twisted, propeller-like geometry with D2 symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T1).",

keywords = "Dibenzo-p-dioxin, Excited state nuclear configurations, Density functional theory (DFT), Time-dependent DFT, Double hybrid methods, Configuration interactio, Triplet spin populations",

author = "Jens Spanget-Larsen",

year = "2019",

month = "9",

day = "15",

doi = "10.1016/j.comptc.2019.112551",

language = "English",

volume = "2019",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier BV",

number = "1164",

}

Spanget-Larsen, J 2019, 'Dibenzo-p-dioxin: Twisted and puckered excited state molecular geometries', Computational and Theoretical Chemistry, bind 2019, nr. 1164, 112551. https://doi.org/10.1016/j.comptc.2019.112551

Dibenzo-p-dioxin : Twisted and puckered excited state molecular geometries. / Spanget-Larsen, Jens.

I: Computational and Theoretical Chemistry, Bind 2019, Nr. 1164, 112551, 15.09.2019.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Dibenzo-p-dioxin

T2 - Twisted and puckered excited state molecular geometries

AU - Spanget-Larsen, Jens

PY - 2019/9/15

Y1 - 2019/9/15

N2 - The title compound is generally acknowledged to have a planar D2h symmetrical molecular geometry in the ground state S0, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S1 and T1. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S1) a twisted, propeller-like geometry with D2 symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T1).

AB - The title compound is generally acknowledged to have a planar D2h symmetrical molecular geometry in the ground state S0, and previous theoretical and experimental investigations seem to support the assumption of similar planar geometries in the excited singlet and triplet electronic states, S1 and T1. But a variety of theoretical models predict non-planar equilibrium geometries for these states: In the lowest excited singlet state (S1) a twisted, propeller-like geometry with D2 symmetry is predicted, while a strongly puckered, biradicaloid dienediyl-like structure is predicted for the triplet state (T1).

KW - Dibenzo-p-dioxin

KW - Excited state nuclear configurations

KW - Density functional theory (DFT)

KW - Time-dependent DFT

KW - Double hybrid methods

KW - Configuration interactio

KW - Triplet spin populations

U2 - 10.1016/j.comptc.2019.112551

DO - 10.1016/j.comptc.2019.112551

M3 - Journal article

VL - 2019

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

SN - 2210-271X

IS - 1164

M1 - 112551

ER -

Spanget-Larsen J. Dibenzo-p-dioxin: Twisted and puckered excited state molecular geometries. Computational and Theoretical Chemistry. 2019 sep 15;2019(1164). 112551. https://doi.org/10.1016/j.comptc.2019.112551

Link til dokument

10.1016/j.comptc.2019.112551