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- W2030338228 abstract "Abstract Charge-transfer complexes of iodoform paired with 1,4-dioxane ( C 4 H 8 O 2 ), 1,4-dithiane ( C 4 H 8 S 2 ), and 1,4-diselenane ( C 4 H 8 Se 2 ) were investigated based on MP2 and DFT calculations. These complexes show highly directional interaction structurally in which the closest contact is along the extension of the covalent bond C I in iodoform pointing to the lone pair of chalcogen atom in 1,4-dioxane, -dithiane, and -diselenane. The electron-density topological analysis indicates the charge-transfer interactions in the I ⋯ O (S, Se) contacts belong to the nature of noncovalent weak interaction. Natural bond orbital (NBO) calculations reveal that the electron densities are transferred from the lone pairs of O (S, Se) to the σ ∗ antibonding orbital of C I bond. The interaction energies and second-order perturbation stabilization energies increase in the order of O" @default.
- W2030338228 created "2016-06-24" @default.
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- W2030338228 date "2014-09-01" @default.
- W2030338228 modified "2023-10-16" @default.
- W2030338228 title "Charge-transfer complexes of iodoform with 1,4-dioxane, -dithiane, and -diselenane: Theoretical electron density and energy decomposition analysis" @default.
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- W2030338228 doi "https://doi.org/10.1016/j.comptc.2014.06.015" @default.
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