期刊
CHEMPHYSCHEM
卷 19, 期 19, 页码 2512-2517出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201800474
关键词
Halogen bonding; Interacting quantum atoms; QTAIM; Clathrates
资金
- Spanish MINECO [CTQ2015-65790-P]
- FICYT
In this paper we present real space analyses of the nature of the dihalogen-water cage interactions in the 5(12) and 5(12)6(2) clathrate cages containing chlorine and bromine, respectively. Our Quantum Theory of Atoms in Molecules and Interacting Quantum Atoms results provide strong indications that halogen bonding is present even though the lone pairs of water molecules are already engaged in hydrogen bonding interactions.
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