“Anti-electrostatic” halogen bonding in solution
نویسندگان
چکیده
منابع مشابه
Halogen Bonding in Crystal Engineering
The structural features of a molecule are determined by the covalent bonds within the molecule. Modification of the structure requires the breaking and creation of covalent bonds. Similarly, the intrinsic reactivity of a molecule arises from the covalently bonded functional groups and active sites on a molecule. Again, changing the properties requires modifications of the covalent bonds. Even i...
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Based on the bulkiness of the iodine atom, a non-planar conformation was expected for the title compound. Instead, its molecular structure is planar, as experimentally determined using single crystal X-ray diffraction, and confirmed theoretically by DFT calculations on the single molecule and the halogen pair paired molecules, therefore ruling out crystal packing forces as a principal factor le...
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Halogen bonding (XB) has been extensively described in the context of a variety of self-assembled supramolecular materials with specific structural properties. However, it has so far received only little recognition for its possible role in the stabilization of the interactions between small chemicals and large biomolecules. Here, we provide three examples of halogen bonding occurring between s...
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We have carried out extensive computational analyses of the structure and bonding mechanism in trihalides DX⋅⋅⋅A(-) and the analogous hydrogen-bonded complexes DH⋅⋅⋅A(-) (D, X, A=F, Cl, Br, I) using relativistic density functional theory (DFT) at zeroth-order regular approximation ZORA-BP86/TZ2P. One purpose was to obtain a set of consistent data from which reliable trends in structure and stab...
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ژورنال
عنوان ژورنال: Chemical Science
سال: 2021
ISSN: 2041-6520,2041-6539
DOI: 10.1039/d1sc01863a