Dibenzo-p-dioxin

Twisted and puckered excited state molecular geometries

Research output: Contribution to journalJournal articleResearchpeer-review

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).
Original languageEnglish
Article number112551
JournalComputational and Theoretical Chemistry
Volume2019
Issue number1164
Number of pages4
ISSN2210-271X
DOIs
Publication statusPublished - 15 Sep 2019

Keywords

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

Cite this

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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",

}

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

In: Computational and Theoretical Chemistry, Vol. 2019, No. 1164, 112551, 15.09.2019.

Research output: Contribution to journalJournal articleResearchpeer-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 -