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...
متن کاملHalogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective
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...
متن کاملHydrogen bonding vs. halogen bonding: the solvent decides.
Control of intermolecular interactions is integral to harnessing self-assembly in nature. Here we demonstrate that control of the competition between hydrogen bonds and halogen bonds, the two most highly studied directional intermolecular interactions, can be exerted by choice of solvent (polarity) to direct the self-assembly of co-crystals. Competitive co-crystal formation has been investigate...
متن کاملHalogen bonding in (Z)-2-iodocinnamaldehyde.
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...
متن کاملFluorinated liquid crystals formed by halogen bonding.
New, halogen-bonded fluorinated mesogens are reported; the expected microphase separation associated with perfluoroalkyl chains is surprisingly absent in the mesophase.
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ژورنال
عنوان ژورنال: Angewandte Chemie International Edition
سال: 2020
ISSN: 1433-7851,1521-3773
DOI: 10.1002/anie.202003083