Lone-Pair Hole on P: P···N Pnicogen Bonds Assisted by Halogen Bonds
نویسندگان
چکیده
منابع مشابه
Using beryllium bonds to change halogen bonds from traditional to chlorine-shared to ion-pair bonds.
Ab initio MP2/aug'-cc-pVTZ calculations have been carried out to investigate the structures, binding energies, and bonding characteristics of binary complexes HFBe:FCl, R2Be:FCl, and FCl:N-base, and of ternary complexes HFBe:FCl:N-base and R2Be:FCl:N-base for R = H, F, Cl; N-base = NH3, NHCH2, NCH. Dramatic synergistic cooperative effects have been found between the Be···F beryllium bonds and t...
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Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive, and it seems to vary with the selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB...
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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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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 ...
متن کاملA New Type of Halogen–Halogen Bonds
The interactions between the two CX3 groups in perhalogenated ethanes, X3C–CX3 are studied, with X3C–CX3 = H3C–CH3, F3C–CF3, F3C–CCl3, and Cl3C–CCl3. Utilising the recently developed method for revealing non-covalent interactions in molecular systems by Johnson et al. [1], a previously overlooked non-covalent interaction between halogens attached to opposite carbon atoms is unearthed. Further i...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2017
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.6b12553