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• W2023075894 abstract "Abstract The present NNBI (neglect of nonbonded interaction), PRMO (partially restricted MO) and RSPI (restricted sp interaction) calculations at the INDO/FPT level suggest that almost all the spin information from the side chain to the para proton in styrene and its analogs occurs through the side chain pzpz interaction between α and the ipso atoms. A detailed description of the coupling pathway and the calculations is given. Results with some other stereospecific coupling between the side chain and the aromatic ring protons and carbons are briefly discussed. In addition to the well-known through-space, σ and π mechanisms a new contribution, named spin-polarizability contribution, is described. The contribution explains the nonzero value of 6J(Hα, H) in naphthalene and the calculated value for styrene. The RSPI procedure is described and the properties of the methods used in the calculations are compared." @default.
• W2023075894 created "2016-06-24" @default.
• W2023075894 creator A5074235752 @default.
• W2023075894 creator A5077159639 @default.
• W2023075894 date "1985-10-01" @default.
• W2023075894 modified "2023-09-27" @default.
• W2023075894 title "A detailed INDO/FPT level study on the transmission pathways of the side chain α-proton long-range spin-spin couplings in styrene, toluene, naphthalene, and some other simple aromatics. A strategy" @default.
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• W2023075894 doi "https://doi.org/10.1016/0022-2364(85)90377-4" @default.
• W2023075894 hasPublicationYear "1985" @default.
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