H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds
نویسندگان
چکیده
منابع مشابه
H2XP:OH2 Complexes: Hydrogen vs. Pnicogen Bonds
A search of the Cambridge Structural Database (CSD) was carried out for phosphine-water and arsine-water complexes in which water is either the proton donor in hydrogen-bonded complexes, or the electron-pair donor in pnicogen-bonded complexes. The range of experimental P-O distances in the phosphine complexes is consistent with the results of ab initio MP2/aug’-cc-pVTZ calculations carried out ...
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The characteristics of the pnicogen bond are explored using a variety of quantum chemical techniques. In particular, this interaction is compared with its halogen and chalcogen bond cousins, as well as with the more common H-bond. In general, these bonds are all of comparable strength. More specifically, they are strengthened by the presence of an electronegative substituent on the electron-acc...
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Finding the structure of proteins and protein-protein complexes is an important problem in the field of computational biology. Determining protein structures can be done successfully with various experimental methods like x-ray crystallography, but determining protein-protein structures experimentally is more difficult. Instead, these structures are frequently predicted computationally. One app...
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A series of TF4 and ZF5 molecules (T = Si, Ge, Sn and Z = P, As, Sb) were allowed to engage in tetrel and pnicogen bonds, respectively, with NH3, pyrazine, and HCN. The interaction energies are quite large, approaching 50 kcal mol-1 in some cases. The formation of each complex is accompanied by substantial geometrical deformation of the Lewis acid to accommodate the approaching base. The energy...
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A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostati...
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ژورنال
عنوان ژورنال: Crystals
سال: 2016
ISSN: 2073-4352
DOI: 10.3390/cryst6020019