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- W2005013755 abstract "The geometry of the orthogonal conformers of toluene, ethylbenzene and styrene has been calculated using the 6-31G basis set, and of toluene and nitrosobenzene using the 6-31G* (5D) basis set, first assuming that the ring and the bonded atom of the substituent group are coplanar, and then with relaxation of this planarity constraint. The ring adopts a very shallow inverted boat-type conformation in every case, similar to that found for the orthogonal conformers of benzaldehyde and phenol, and for the most stable pyramidal conformer of aniline. In all but toluene and ethylbenzene the bonded atom of the substituent group shifts in the direction opposite to that of the ring carbons." @default.
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- W2005013755 date "1988-11-01" @default.
- W2005013755 modified "2023-09-27" @default.
- W2005013755 title "The nonplanarity of the ring and displacement of the substituent group in the orthogonal conformers of toluene, ethylbenzene, styrene and nitrosobenzene: A molecular orbital study" @default.
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- W2005013755 doi "https://doi.org/10.1016/0166-1280(88)80077-0" @default.
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