On the complexity of the 1,3-dithiole-2-thione chromophore: UV-Vis polarization spectroscopy and theoretical calculations

Kristin Visby; Jens Spanget-Larsen

doi:10.1016/j.chemphys.2022.111574

On the complexity of the 1,3-dithiole-2-thione chromophore: UV-Vis polarization spectroscopy and theoretical calculations

Kristin Visby, Jens Spanget-Larsen^*

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The electronic transitions of 1,3-dithiole-2-thione (DTT) are investigated by Linear Dichroism (LD) spectroscopy in the near-UV and visible regions and by quantum chemical calculations. The LD experiments are performed in the spectral region 46,000 – 20,000 cm^–1 (217 - 500 nm) using stretched polyethylene (PE) as an anisotropic solvent. The observed spectral features are compared with electronic transitions calculated by Time-Dependent Density Functional Theory (TD-DFT) considering different functionals and a variety of basis sets. The DTT chromophore is complex and a full elucidation may require the application of more advanced theoretical models with consideration of multiply excited electronic configurations and evaluation of multi-state vibronic couplings.

Original language	English
Article number	111574
Journal	Chemical Physics
Volume	560
Issue number	2-3
Number of pages	6
ISSN	0301-0104
DOIs	https://doi.org/10.1016/j.chemphys.2022.111574
Publication status	Published - 1 Aug 2022

Keywords

Linear Dichroism (LD)
Polarization spectroscopy
Electronic transitions
UV-Vis spectroscopy
Time-Dependent Density Functional Theory (TD-DFT)
Diffuse basis functions

Link to document

10.1016/j.chemphys.2022.111574Licence: CC BY

On the complexity of the 1,3-dithiole-2-thione chromophore. UV-Vis polarization spectroscopy and theoretical calculationsFinal published version, 1.06 MBLicence: CC BY

Cite this

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title = "On the complexity of the 1,3-dithiole-2-thione chromophore: UV-Vis polarization spectroscopy and theoretical calculations",

abstract = "The electronic transitions of 1,3-dithiole-2-thione (DTT) are investigated by Linear Dichroism (LD) spectroscopy in the near-UV and visible regions and by quantum chemical calculations. The LD experiments are performed in the spectral region 46,000 – 20,000 cm–1 (217 - 500 nm) using stretched polyethylene (PE) as an anisotropic solvent. The observed spectral features are compared with electronic transitions calculated by Time-Dependent Density Functional Theory (TD-DFT) considering different functionals and a variety of basis sets. The DTT chromophore is complex and a full elucidation may require the application of more advanced theoretical models with consideration of multiply excited electronic configurations and evaluation of multi-state vibronic couplings.",

keywords = "Linear Dichroism (LD), Polarization spectroscopy, Electronic transitions, UV-Vis spectroscopy, Time-Dependent Density Functional Theory (TD-DFT), Diffuse basis functions, Linear Dichroism (LD), Polarization spectroscopy, Electronic transitions, UV-Vis spectroscopy, Time-Dependent Density Functional Theory (TD-DFT), Diffuse basis functions",

author = "Kristin Visby and Jens Spanget-Larsen",

year = "2022",

month = aug,

day = "1",

doi = "10.1016/j.chemphys.2022.111574",

language = "English",

volume = "560",

journal = "Chemical Physics",

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publisher = "Elsevier BV",

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TY - JOUR

T1 - On the complexity of the 1,3-dithiole-2-thione chromophore

T2 - UV-Vis polarization spectroscopy and theoretical calculations

AU - Visby, Kristin

AU - Spanget-Larsen, Jens

PY - 2022/8/1

Y1 - 2022/8/1

N2 - The electronic transitions of 1,3-dithiole-2-thione (DTT) are investigated by Linear Dichroism (LD) spectroscopy in the near-UV and visible regions and by quantum chemical calculations. The LD experiments are performed in the spectral region 46,000 – 20,000 cm–1 (217 - 500 nm) using stretched polyethylene (PE) as an anisotropic solvent. The observed spectral features are compared with electronic transitions calculated by Time-Dependent Density Functional Theory (TD-DFT) considering different functionals and a variety of basis sets. The DTT chromophore is complex and a full elucidation may require the application of more advanced theoretical models with consideration of multiply excited electronic configurations and evaluation of multi-state vibronic couplings.

AB - The electronic transitions of 1,3-dithiole-2-thione (DTT) are investigated by Linear Dichroism (LD) spectroscopy in the near-UV and visible regions and by quantum chemical calculations. The LD experiments are performed in the spectral region 46,000 – 20,000 cm–1 (217 - 500 nm) using stretched polyethylene (PE) as an anisotropic solvent. The observed spectral features are compared with electronic transitions calculated by Time-Dependent Density Functional Theory (TD-DFT) considering different functionals and a variety of basis sets. The DTT chromophore is complex and a full elucidation may require the application of more advanced theoretical models with consideration of multiply excited electronic configurations and evaluation of multi-state vibronic couplings.

KW - Linear Dichroism (LD)

KW - Polarization spectroscopy

KW - Electronic transitions

KW - UV-Vis spectroscopy

KW - Time-Dependent Density Functional Theory (TD-DFT)

KW - Diffuse basis functions

KW - Linear Dichroism (LD)

KW - Polarization spectroscopy

KW - Electronic transitions

KW - UV-Vis spectroscopy

KW - Time-Dependent Density Functional Theory (TD-DFT)

KW - Diffuse basis functions

U2 - 10.1016/j.chemphys.2022.111574

DO - 10.1016/j.chemphys.2022.111574

M3 - Journal article

SN - 0301-0104

VL - 560

JO - Chemical Physics

JF - Chemical Physics

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