Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities

Oleg G. Kalina; Boris L. Tumanskii; Vasilii V. Bashilov; Anatolii L. Chistyakov; Ivan V. Stankevich; Vaycheslav I. Sokolov; T. John S. Dennis; Roger Taylor

doi:10.1039/a908038d

Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities

Oleg G. Kalina^*, Boris L. Tumanskii, Vasilii V. Bashilov, Anatolii L. Chistyakov, Ivan V. Stankevich, Vaycheslav I. Sokolov, T. John S. Dennis, Roger Taylor

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

2 Citations (Scopus)

Abstract

The addition of photochemically generated phosphoryl radicals [^.P(O)(OPrⁱ)₂] to [76]fullerene has been studied by EPR and seven out of the nineteen possible RC₇₆^. regioisomers are obtained, six of which are stable. This compares with the previously observed addition of phosphoryl radicals to [70]fullerene which afforded three of the five expected RC₇₀^. regioisomers (only one being stable). Semi-empirical MNDO/PM3 calculations of the energies of all nineteen HC₇₆^. models and the unpaired electron distributions within them, were carried out in order to aid the assignment of the observed spectra to specific P(O)(OPrⁱ)₂C₇₆^. regioisomers.

Original language	English
Pages (from-to)	2655-2657
Number of pages	3
Journal	Journal of the Chemical Society, Perkin Transactions 2
Issue number	12
DOIs	https://doi.org/10.1039/a908038d
Publication status	Published - Dec 1999
Externally published	Yes

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Kalina, O. G., Tumanskii, B. L., Bashilov, V. V., Chistyakov, A. L., Stankevich, I. V., Sokolov, V. I., Dennis, T. J. S., & Taylor, R. (1999). Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities. Journal of the Chemical Society, Perkin Transactions 2, (12), 2655-2657. https://doi.org/10.1039/a908038d

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title = "Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities",

abstract = "The addition of photochemically generated phosphoryl radicals [.P(O)(OPri)2] to [76]fullerene has been studied by EPR and seven out of the nineteen possible RC76. regioisomers are obtained, six of which are stable. This compares with the previously observed addition of phosphoryl radicals to [70]fullerene which afforded three of the five expected RC70. regioisomers (only one being stable). Semi-empirical MNDO/PM3 calculations of the energies of all nineteen HC76. models and the unpaired electron distributions within them, were carried out in order to aid the assignment of the observed spectra to specific P(O)(OPri)2C76. regioisomers.",

author = "Kalina, {Oleg G.} and Tumanskii, {Boris L.} and Bashilov, {Vasilii V.} and Chistyakov, {Anatolii L.} and Stankevich, {Ivan V.} and Sokolov, {Vaycheslav I.} and Dennis, {T. John S.} and Roger Taylor",

year = "1999",

month = dec,

doi = "10.1039/a908038d",

language = "English",

pages = "2655--2657",

journal = "Journal of the Chemical Society, Perkin Transactions 2",

issn = "1472-779X",

number = "12",

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T1 - Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts

T2 - MNDO/PM3 calculations of spin densities

AU - Kalina, Oleg G.

AU - Tumanskii, Boris L.

AU - Bashilov, Vasilii V.

AU - Chistyakov, Anatolii L.

AU - Stankevich, Ivan V.

AU - Sokolov, Vaycheslav I.

AU - Dennis, T. John S.

AU - Taylor, Roger

PY - 1999/12

Y1 - 1999/12

N2 - The addition of photochemically generated phosphoryl radicals [.P(O)(OPri)2] to [76]fullerene has been studied by EPR and seven out of the nineteen possible RC76. regioisomers are obtained, six of which are stable. This compares with the previously observed addition of phosphoryl radicals to [70]fullerene which afforded three of the five expected RC70. regioisomers (only one being stable). Semi-empirical MNDO/PM3 calculations of the energies of all nineteen HC76. models and the unpaired electron distributions within them, were carried out in order to aid the assignment of the observed spectra to specific P(O)(OPri)2C76. regioisomers.

AB - The addition of photochemically generated phosphoryl radicals [.P(O)(OPri)2] to [76]fullerene has been studied by EPR and seven out of the nineteen possible RC76. regioisomers are obtained, six of which are stable. This compares with the previously observed addition of phosphoryl radicals to [70]fullerene which afforded three of the five expected RC70. regioisomers (only one being stable). Semi-empirical MNDO/PM3 calculations of the energies of all nineteen HC76. models and the unpaired electron distributions within them, were carried out in order to aid the assignment of the observed spectra to specific P(O)(OPri)2C76. regioisomers.

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U2 - 10.1039/a908038d

DO - 10.1039/a908038d

M3 - Article

AN - SCOPUS:0001965930

SN - 1472-779X

SP - 2655

EP - 2657

JO - Journal of the Chemical Society, Perkin Transactions 2

JF - Journal of the Chemical Society, Perkin Transactions 2

IS - 12

ER -

Addition of phosphoryl radicals to [76]fullerene gives six stable regioisomeric spin-adducts: MNDO/PM3 calculations of spin densities

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