The Interplay between Various sigma- and pi-Hole Interactions of Trigonal Boron and Trigonal Pyramidal Arsenic Triiodides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F17%3A39911350" target="_blank" >RIV/00216275:25310/17:39911350 - isvavai.cz</a>
Alternative codes found
RIV/61388980:_____/17:00478302 RIV/61388963:_____/17:00478302 RIV/61989592:15310/17:73584453
Result on the web
<a href="http://dx.doi.org/10.3390/cryst7070225" target="_blank" >http://dx.doi.org/10.3390/cryst7070225</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/cryst7070225" target="_blank" >10.3390/cryst7070225</a>

Result language
angličtina
Original language name
The Interplay between Various sigma- and pi-Hole Interactions of Trigonal Boron and Trigonal Pyramidal Arsenic Triiodides
Original language description
Boron and arsenic triiodides (BI3 and AsI3, respectively) are similar molecules that differ mainly in their geometries. BI3 is a planar trigonal molecule with D-3h symmetry, while AsI3 exhibits a trigonal pyramidal shape with C-3v symmetry. Consequently, the As atom of the AsI3 molecule has three sigma-holes, whereas the B atom of the BI3 molecule has two symmetrical pi-holes. Additionally, there are sigma-holes on the iodine atoms in the molecules studied. In the first step, we have studied sigma-hole and pi-hole interactions in the known monocrystals of BI3 and AsI3. Quantum mechanical calculations have revealed that the crystal packing of BI3 is dominated by pi-hole interactions. In the case of AsI3, the overall contribution of dihalogen bonding is comparable to that of pnictogen bonding. Additionally, we have prepared the [Na(THF)(6)](+)[I(AsI3)(6)](-)(AsI3)(2) complex, which can be described as the inverse coordination compound where the iodine anion is the center of the aggregate surrounded by six AsI3 molecules in the close octahedral environment and adjacent two molecules in remote distances. This complex is, besides expected dihalogen and pnictogen bonds, also stabilized by systematically attractive dispersion interactions.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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