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• W2161663929 startingPage "2252" @default.
• W2161663929 abstract "The NBO charge distribution calculated at DFT level on the [LEX](+) species [LE=N,N'-dimethylbenzoimidazole-2(3H)-thione (3) and -2(3H)-selone (4)(Scheme 1); X=I, Br] suggests that the most likely products from the reaction 3 of 4 and with IBr are the 10-X-2 charge-transfer (CT) adduct and the 10-Se-3 T-shaped hypervalent adduct featuring a linear Br--Se--I system, respectively. This prediction is confirmed by the synthesis, and X-ray diffraction analysis of 3.IBr (I) and 4.I(0.72)Br(1.28)(II). In particular II, is a 10-Se-3 T-shaped hypervalent adduct containing an almost linear X--Se--X system [X--Se--X 179.07(3) degrees, X=I(0.36)/Br(0.64)], which is roughly perpendicular to the average plane of the benzoimidazole moiety. The FT-Raman spectra of I and II agree very well with their structural features. In particular, the complexity of the FT-Raman spectrum of II reflects the disorder in the X-ray crystal structure of this compound." @default.
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• W2161663929 date "2005-01-01" @default.
• W2161663929 modified "2023-10-13" @default.
• W2161663929 title "DFT calculations, structural and spectroscopic studies on the products formed between IBr and N,N′-dimethylbenzoimidazole-2(3H)-thione and -2(3H)-selone" @default.
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• W2161663929 doi "https://doi.org/10.1039/b503883a" @default.
• W2161663929 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15962045" @default.
• W2161663929 hasPublicationYear "2005" @default.
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