Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study
Horst Hennig
1
,
Frank Schumer
1
,
Joachim Reinhold
1
,
Heiner Kaden
1
,
Wolfram Oelssner
1
,
Werner Schroth
1
,
Roland Spitzner
1
,
František Hartl
1
Тип публикации: Journal Article
Дата публикации: 2006-01-14
scimago Q2
wos Q2
БС2
SJR: 0.634
CiteScore: 4.8
Impact factor: 2.8
ISSN: 10895639, 15205215
PubMed ID:
16451040
Physical and Theoretical Chemistry
Краткое описание
One-electron oxidation of 3,6-diphenyl-1,2-dithiin yields the corresponding radical cation. The product is stable at low temperatures and can be distinguished by a triplet EPR signal. Cyclic voltammetric, UV-vis spectroelectrochemical, and DFT studies were performed to elucidate its molecular structure and electronic properties. Time-dependent DFT calculations reproduce appreciably well the UV-vis spectral changes observed during the oxidation. The results reveal a moderately twisted structure of the 1,2-dithiin heterocycle in the radical cation.
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Hennig H. et al. Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study // Journal of Physical Chemistry A. 2006. Vol. 110. No. 5. pp. 2039-2044.
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Hennig H., Schumer F., Reinhold J., Kaden H., Oelssner W., Schroth W., Spitzner R., Hartl F. Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study // Journal of Physical Chemistry A. 2006. Vol. 110. No. 5. pp. 2039-2044.
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TY - JOUR
DO - 10.1021/jp0551059
UR - https://doi.org/10.1021/jp0551059
TI - Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study
T2 - Journal of Physical Chemistry A
AU - Hennig, Horst
AU - Schumer, Frank
AU - Reinhold, Joachim
AU - Kaden, Heiner
AU - Oelssner, Wolfram
AU - Schroth, Werner
AU - Spitzner, Roland
AU - Hartl, František
PY - 2006
DA - 2006/01/14
PB - American Chemical Society (ACS)
SP - 2039-2044
IS - 5
VL - 110
PMID - 16451040
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2006_Hennig,
author = {Horst Hennig and Frank Schumer and Joachim Reinhold and Heiner Kaden and Wolfram Oelssner and Werner Schroth and Roland Spitzner and František Hartl},
title = {Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study},
journal = {Journal of Physical Chemistry A},
year = {2006},
volume = {110},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/jp0551059},
number = {5},
pages = {2039--2044},
doi = {10.1021/jp0551059}
}
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Hennig, Horst, et al. “Molecular Structures and Electronic Transitions of 3,6-Diphenyl-1,2-dithiin and Its Radical Cation: A Spectroelectrochemical and DFT Study.” Journal of Physical Chemistry A, vol. 110, no. 5, Jan. 2006, pp. 2039-2044. https://doi.org/10.1021/jp0551059.