Chemical Physics Letters, volume 536, pages 68-71
The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study
Publication type: Journal Article
Publication date: 2012-05-01
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Chemical Physics Letters
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Impact factor: 2.8
ISSN: 00092614
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
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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Shiryaeva E. S. et al. The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study // Chemical Physics Letters. 2012. Vol. 536. pp. 68-71.
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Shiryaeva E. S., Tyurin D. A., Feldman V. I., 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. Vol. 536. pp. 68-71.
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TY - JOUR
DO - 10.1016/j.cplett.2012.03.096
UR - https://doi.org/10.1016%2Fj.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
AU - Feldman, Vladimir I.
PY - 2012
DA - 2012/05/01 00:00:00
PB - Elsevier
SP - 68-71
VL - 536
SN - 0009-2614
ER -
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@article{2012_Shiryaeva
author = {Ekaterina S Shiryaeva and Daniil A Tyurin and Vladimir I Feldman and Vladimir I. Feldman},
title = {The structure and photochemical transformation of cyclopropylacetylene radical cation as revealed by matrix EPR and quantum chemical study},
journal = {Chemical Physics Letters},
year = {2012},
volume = {536},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016%2Fj.cplett.2012.03.096},
pages = {68--71},
doi = {10.1016/j.cplett.2012.03.096}
}