Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases
We have theoretically studied the formation of hydrogen-bonded (HB) and halogen-bonded (XB) complexes of halogen oxoacids (HXOn) with Lewis bases (NH3 and Cl−) at the CCSD(T)/CBS//RIMP2/aug-cc-pVTZ level of theory. Minima structures have been found for all HB and XB systems. Proton transfer is gener...
| Autori principali: | , |
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| Natura: | Articolo |
| Lingua: | English |
| Pubblicazione: |
MDPI AG
2019-01-01
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| Serie: | Inorganics |
| Soggetti: | |
| Accesso online: | http://www.mdpi.com/2304-6740/7/1/9 |