, volume 111 , issue 17 , pages 3294-3301

Diketone radical cations: Ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations

Kirill B Nuzhdin ¹

Vladimir I. Feldman ¹

Aleksey V Kobzarenko ¹

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Department of Chemistry, Moscow State University, Moscow 119992, Russia, Institute of Synthetic Polymeric Materials, The Russian Academy of Sciences, 70 Profsoyuznaya Street, Moscow 117393, Russia

Lomonosov Moscow State University

Enikolopov Institute of Synthetic Polymeric Materials of the Russian Academy of Sciences

Publication type: Journal Article

Publication date: 2007-04-12

American Chemical Society (ACS)

Journal of Physical Chemistry A

scimago Q2

wos Q2

SJR: 0.634

CiteScore: 4.8

Impact factor: 2.8

ISSN: 10895639, 15205215

DOI: 10.1021/jp0685380

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PubMed ID: 17428039

Physical and Theoretical Chemistry

Abstract

Radical cations of 2,3-butanedione, 2,4-pentanedione, 3-methylpentane-2,4-dione, 2,5-hexanedione, and 2,3-pentanedione were investigated by electron paramagnetic resonance (EPR) spectroscopy in a solid Freon matrix and density functional theory (DFT) quantum chemical calculations. All the diketone radical cations in ketonic form show small proton hyperfine couplings (typically unresolved in the EPR spectra). In the cases of 2,4-pentanedione and 3-methylpentane-2,4-dione, enolic forms of the radical cations (pi-type species with main spin population at carbon atom) were characterized. Preferential stabilization of the enolic form of 3-methylpentane-2,4-dione radical cation was explained by trap-to-trap positive hole migration rather than monomolecular relaxation of the ionized ketonic form through H atom transfer.

Found

2 citations

Tyurin Daniil

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PhD in Chemistry

72 publications, 683 citations

h-index: 15

Lomonosov Moscow State University

Computational chemistry

Computational methods in chemistry

Cryogenic technology

EPR spectroscopy

High-performance computing

IR spectroscopy

Interaction of X-ray and synchrotron radiation with matter

Matrix isolation

Molecular modeling

Molecular spectroscopy

Non-covalent Interactions

Non-valent interactions

1 citation

Girichev Georgiy

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DSc in Chemistry, professor

270 publications, 2 213 citations, 3 reviews

h-index: 21

Ivanovo State University of Chemistry and Technology

Research interests

Gas electron diffraction

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Nuzhdin K. B., Feldman V. I., Kobzarenko A. V. Diketone radical cations: Ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations // Journal of Physical Chemistry A. 2007. Vol. 111. No. 17. pp. 3294-3301.

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TY - JOUR

DO - 10.1021/jp0685380

UR - https://pubs.acs.org/doi/10.1021/jp0685380

TI - Diketone radical cations: Ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations

T2 - Journal of Physical Chemistry A

AU - Nuzhdin, Kirill B

AU - Feldman, Vladimir I.

AU - Kobzarenko, Aleksey V

PY - 2007

DA - 2007/04/12

PB - American Chemical Society (ACS)

SP - 3294-3301

IS - 17

VL - 111

PMID - 17428039

SN - 1089-5639

SN - 1520-5215

ER -

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@article{2007_Nuzhdin,

author = {Kirill B Nuzhdin and Vladimir I. Feldman and Aleksey V Kobzarenko},

title = {Diketone radical cations: Ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations},

journal = {Journal of Physical Chemistry A},

year = {2007},

volume = {111},

publisher = {American Chemical Society (ACS)},

month = {apr},

url = {https://pubs.acs.org/doi/10.1021/jp0685380},

number = {17},

pages = {3294--3301},

doi = {10.1021/jp0685380}

}

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Nuzhdin, Kirill B., et al. “Diketone radical cations: Ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations.” Journal of Physical Chemistry A, vol. 111, no. 17, Apr. 2007, pp. 3294-3301. https://pubs.acs.org/doi/10.1021/jp0685380.