Journal of Physical Chemistry A

, том 111 , издание 17 , страницы 3294-3301

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

Тип публикации: Journal Article

Дата публикации: 2007-04-12

American Chemical Society (ACS)

Journal of Physical Chemistry A

scimago Q2

wos Q2

БС2

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

Краткое описание

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.

Найдено

2 цитирования

Тюрин Даниил

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к.х.н.

73 публикации, 692 цитирования

Индекс Хирша: 15

Московский государственный университет имени М.В. Ломоносова

Области научных интересов

Ab initio

Matrix isolation

Астрофизика

Взаимодействие рентгеновского и синхротронного излучений с веществом

Высокопроизводительные вычисления

Вычислительная химия

ИК-спектроскопия

Квантовая химия

Космические исследования

Криогенная техника

Матричная изоляция

Механизмы реакций

Молекулярная спектроскопия

Молекулярное моделирование

Невалентные взаимодействия

Нековалентные взаимодействия

Расчетные методы в химии

Рентгеновское излучение

1 цитирование

Гиричев Георгий

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д.х.н., проф.

270 публикаций, 2 237 цитирований, 3 рецензии

Индекс Хирша: 21

Ивановский государственный химико-технологический университет

Области научных интересов

Газовая электронография (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.