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• W1982445254 abstract "The ground-state rotational spectra of two weakly bound complexes B⋯ICF3 (B = Kr or CO) formed by trifluoroiodomethane have been observed in pulsed jets by using two types of Fourier-transform microwave spectroscopy (chirped-pulse and Fabry-Perot cavity). Both complexes exhibit symmetric-top type spectra, thus indicating that the Kr atom in Kr⋯ICF3 and both the C and O atoms in OC⋯ICF3 lie along the C3 axis of ICF3. The rotational constant B0, the centrifugal distortion constants DJ and DJK, and the iodine nuclear quadrupole coupling constant χaa(I) were determined for each of the isotopologues 84Kr⋯ICF3, 86Kr⋯ICF3, 16O12C⋯ICF3, 16O13C⋯ICF3, and 18O12C⋯ICF3. Interpretation of the spectroscopic constants reveals that the carbon atom of CO is adjacent to I and participates in the weak bond in OC⋯ICF3. Simple models based on unperturbed component geometries lead to the distances r(Kr⋯I) = 3.830(1) Å and r(C⋯I) = 3.428(1) Å in Kr⋯ICF3 and OC⋯ICF3, respectively, and to the quadratic force constants for stretching of the weak bond kσ = 2.80 N m−1 and 3.96 N m−1, respectively. The distances r(Z⋯I) (Z is the acceptor atom in B), the kσ values, and the angular geometries of the pair of complexes B⋯ICF3 and B⋯ICl for a given B are compared when B = Kr, CO, H2O, H2S, or NH3. The comparison reveals that the iodine bond in B⋯ICF3 is systematically longer and weaker than that of B⋯ICl, while the angular geometry of the B⋯I moiety is isomorphic in B⋯ICF3 and B⋯ICl for a given B. It is concluded that −CF3 is less effective than −Cl as an electron-withdrawing group when attached to an I atom and that the angular geometries of the B⋯ICF3 can be predicted by means of a simple rule that holds for many hydrogen- and halogen-bonded complexes." @default.
• W1982445254 created "2016-06-24" @default.
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• W1982445254 date "2011-12-14" @default.
• W1982445254 modified "2023-09-23" @default.
• W1982445254 title "Rotational spectra and properties of complexes B⋯ICF3 (B = Kr or CO) and a comparison of the efficacy of ICl and ICF3 as iodine donors in halogen bond formation" @default.
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• W1982445254 doi "https://doi.org/10.1063/1.3664314" @default.
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