Characterization of σ-hole interactions in 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia: competition between halogen and pnicogen bonds
| Autor: | Mehdi D. Esrafili, Nafiseh Mohammadirad |
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| Rok vydání: | 2015 |
| Předmět: |
Halogen bond
010304 chemical physics Chemistry Ab initio Interaction energy 010402 general chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences Crystallography Computational chemistry Ab initio quantum chemistry methods 0103 physical sciences Atom Molecule Physical and Theoretical Chemistry Ternary operation Lone pair |
| Zdroj: | Structural Chemistry. 27:939-946 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-015-0677-6 |
| Popis: | Ab initio calculations at the MP2/aug-cc-pVTZ level of theory are performed to examine 1:1 and 1:2 complexes of YOF2X (X = F, Cl, Br, I; Y = P, As) with ammonia. The YOF2X:NH3 complexes are formed through the interaction of the lone pair of the ammonia with the σ-hole region associated with the X or Y atom of YOF2X molecule. The calculated interaction energies of halogen-bonded complexes are between −1.06 kcal/mol in the POF3···NH3 and −6.21 kcal/mol in the AsOF2I···NH3 one. For a given Y atom, the largest pnicogen bond interaction energy is found for the YOF3, while the smallest for the YOF2I one. Almost a strong linear relationship is evident between the interaction energies and the magnitudes of the positive electrostatic potentials on the X and Y atoms. The results indicate that the interaction energies of halogen and pnicogen bonds in the ternary H3N:YOF2X:NH3 systems are less negative relative to the respective binary systems. The interaction energy of Y···N bond is decreased by 1–22 %, whereas that of X···N bond by about 5–61 %. That is, both Y···N and X···N interactions exhibit anticooperativity or diminutive effects in the ternary complexes. |
| Databáze: | OpenAIRE |
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