Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2000, Volume: 41, Number: 3, Pages: 368-377 Pages count : 10 DOI: 10.1007/BF02741993 | ||
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Abstract:
The UHF/INDO calculations of the model conformations of the nitrobenzene radical anion show that rotation of the nitro group relative to the plane of the benzene ring, is accompanied by a pyramidal distortion of the group caused by the pseudo-Jahn-Teller effect (vibronic interaction between the ground pi and totally symmetric lowest excited sigma states). The angular dependences of the N-14, C-13 H-1, and O-17 isotropic hyperfine interaction constants are analyzed Experimental ESR data are interpreted for the radical anions of nitrobenzene derivatives with ortho-alkyl groups.
Cite:
Starichenko V.
, Shundrin L.
, Shchegoleva L.
, Shteingarts V.
Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion
Journal of Structural Chemistry. 2000. V.41. N3. P.368-377. DOI: 10.1007/BF02741993 WOS Scopus OpenAlex
Indo study of the angular dependences of isotropic hyperfine interaction constants in the model conformations of the nitrobenzene radical anion
Journal of Structural Chemistry. 2000. V.41. N3. P.368-377. DOI: 10.1007/BF02741993 WOS Scopus OpenAlex
Dates:
| Published print: | May 1, 2000 |
Identifiers:
| Web of science: | WOS:000165977600003 |
| Scopus: | 2-s2.0-0034561117 |
| OpenAlex: | W2009707634 |