DOI: 10.1246/bcsj.43.646. Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by γ-Irradiation

Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by γ-Irradiation

10.1246/bcsj.43.646

Crossref journal-article

Oxford University Press (OUP)

Bulletin of the Chemical Society of Japan (286)

Abstract

Abstract The electronic absorption spectrum for the cyclohexadienyl radical produced upon γ-irradiation of pure benzene and benzene-alcohol solutions both at 77°K was investigated. In addition to the absorption band at 3.9 eV, a weak band with a prominent vibrational structure was observed at 2.2 eV. An SCF-CI molecular orbital calculation was carried out for the radical taking into account explicitly the hyper conjugation effect of methylene group. The theory predicts the two observed bands with satisfactory accuracy. The calculated spin densities are also in good agreement with the existing ESR data of the radical. Vibrational analysis was carried out for the band system at about 2 eV as well as for the corresponding bands of isotopically mixed radicals, C6H6D, C6D6H, and C6D7. Parallel calculations for hydronaphthyl radicals are also in harmony with the available experimental data of optical and ESR measurements.

Bibliography

Shida, T., & Hanazaki, I. (1970). Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by Î³-Irradiation. Bulletin of the Chemical Society of Japan, 43(3), 646â651.

Authors 2

Tadamasa Shida (first)
Ichiro Hanazaki (additional)

References 21 Referenced 46

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10.1021/ja01612a076
10.1021/j150547a009
10.1063/1.1668179
10.1063/1.1733017
10.1021/ja00954a007
10.1021/ja00968a002
10.1021/ja00956a004
{'key': '2024011910472680200_r9'}
10.1246/bcsj.38.1298
10.1021/j100863a014
{'key': '2024011910472680200_r12'}
10.1063/1.1699030
{'key': '2024011910472680200_r14'}
{'key': '2024011910472680200_r15'}
10.1063/1.1747150
{'key': '2024011910472680200_r17'}
10.1246/nikkashi1948.78.1075
{'key': '2024011910472680200_r19'}
10.1098/rspa.1965.0190
{'key': '2024011910472680200_r21'}

Dates

Type	When
Created	19 years, 1 month ago (July 19, 2006, 9:27 p.m.)
Deposited	1 year, 7 months ago (Jan. 19, 2024, 5:47 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 11:50 a.m.)
Issued	55 years, 6 months ago (March 1, 1970)
Published	55 years, 6 months ago (March 1, 1970)
Published Online	19 years, 5 months ago (March 27, 2006)
Published Print	55 years, 6 months ago (March 1, 1970)

Funders 0

None

BibTeX

@article{Shida_1970, title={Electronic Structures and Electronic Absorption Spectra of Cyclohexadienyl and Related Radicals Produced by γ-Irradiation}, volume={43}, ISSN={1348-0634}, url={http://dx.doi.org/10.1246/bcsj.43.646}, DOI={10.1246/bcsj.43.646}, number={3}, journal={Bulletin of the Chemical Society of Japan}, publisher={Oxford University Press (OUP)}, author={Shida, Tadamasa and Hanazaki, Ichiro}, year={1970}, month=mar, pages={646–651} }

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