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- W4320343007 abstract "The study is devoted to development of the theory of the heteroatom influence in acyclic polyenes from a local perspective. The charge redistribution due to introduction of heteroatom(s) (X) is decomposed into additive and meaningful contributions undergoing an extinction with growth of the substructure embraced. Each of these contributions, in turn, is traced back to specific additional interactions of bond orbitals (BOs) of C=C bonds of the parent hydrocarbon. The expansion starts with local and transferable dipoles of individual X=C (or C=X) bonds that are proportional to direct interactions of BOs within respective parent C=C bonds. Thereupon, populations transferred between first-neighbouring double bonds follow along with parallel and anti-parallel secondary (induced) dipoles of the latter. These contributions are determined by an interplay of two indirect interbond interactions of BOs and consequently depend on positions of heteroatom(s) inside the bonds concerned." @default.
- W4320343007 created "2023-02-13" @default.
- W4320343007 creator A5043802816 @default.
- W4320343007 date "2023-02-05" @default.
- W4320343007 modified "2023-10-18" @default.
- W4320343007 title "An image of the heteroatom influence in acyclic polyenes" @default.
- W4320343007 doi "https://doi.org/10.48550/arxiv.2302.04819" @default.
- W4320343007 hasPublicationYear "2023" @default.
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