The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study

Shiryaeva E.S., Tyurin D.A., Feldman V.I.
Тип документаJournal Article
Дата публикации2012-01-01
Название журналаJournal of Chemical Physics
Издатель
  • Physical and Theoretical Chemistry
  • General Physics and Astronomy
Краткое описание
Abstract The primary radical cation of cyclopropylacetylene was first characterized by EPR spectroscopy in low-temperature freon matrices. The assignment was confirmed by specific deuteration and quantum-chemical calculations at PBE0 and CCSD(T) levels. Photolysis with visible light led to irreversible transformation of the initial species to a ring-open structure. Detailed computational analysis of energy and magnetic resonance parameters of possible reaction products justified formation of pent-3-en-1-yne radical cation (presumably, a (Z)-isomer). This conclusion was also supported by the effect of specific deuteration.
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1. Shiryaeva E.S., Tyurin D.A., Feldman V.I. The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study // Chemical Physics Letters. 2012. Т. 536. С. 68–71.
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TY - JOUR

DO - 10.1016/j.cplett.2012.03.096

UR - http://dx.doi.org/10.1016/j.cplett.2012.03.096

TI - The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study

T2 - Chemical Physics Letters

AU - Shiryaeva, Ekaterina S.

AU - Tyurin, Daniil A.

AU - Feldman, Vladimir I.

PY - 2012

DA - 2012/05

PB - Elsevier BV

SP - 68-71

VL - 536

SN - 0009-2614

ER -

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@article{2012,

doi = {10.1016/j.cplett.2012.03.096},

url = {https://doi.org/10.1016%2Fj.cplett.2012.03.096},

year = 2012,

month = {may},

publisher = {Elsevier {BV}},

volume = {536},

pages = {68--71},

author = {Ekaterina S. Shiryaeva and Daniil A. Tyurin and Vladimir I. Feldman},

title = {The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix {EPR} and quantum chemical study}

}

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Shiryaeva, Ekaterina S., Daniil A. Tyurin, and Vladimir I. Feldman. “The Structure and Photochemical Transformation of Cyclopropylacetylene Radical Cation as Revealed by Matrix EPR and Quantum Chemical Study.” Chemical Physics Letters 536 (2012): 68–71. Crossref. Web.