Elsevier
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
Elsevier
scimago Q2
wos Q2
SJR: 0.546
CiteScore: 5.9
Impact factor: 3.1
ISSN: 00092614, 18734448
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.
GOST all authors (up to 50) Copy
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. Vol. 536. pp. 68-71.
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TY - JOUR
DO - 10.1016/j.cplett.2012.03.096
UR - https://linkinghub.elsevier.com/retrieve/pii/S000926141200437X
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 - 2012/05/01
PB - Elsevier
SP - 68-71
VL - 536
SN - 0009-2614
SN - 1873-4448
ER -
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@article{2012_Shiryaeva,
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},
journal = {Chemical Physics Letters},
year = {2012},
volume = {536},
publisher = {Elsevier},
month = {may},
url = {https://linkinghub.elsevier.com/retrieve/pii/S000926141200437X},
pages = {68--71},
doi = {10.1016/j.cplett.2012.03.096}
}