Predicting the halogen‐n (n = 3–6) synthons to form the “windmill” pattern bonding based on the halogen‐bonded interactions

The “windmill” pattern cyclic halogen polymers (XBr)3 (X = Cl, Br, I) and (BrY)n (n = 3–6, Y = Cl, Br, I) have been investigated using the density functional theory. Due to the anisotropic distribution of its electron density, the halogen atom can form halogen‐bonded interactions by functioning as b...

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Veröffentlicht in:	Journal of computational chemistry 2019-04, Vol.40 (11), p.1219-1226
Hauptverfasser:	Liu, Mengyu, Zeng, Yanli, Sun, Zheng, Meng, Lingpeng
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding strength Bromine Crystal growth density difference Density functional theory Electron density halogen bond Iodine molecular electrostatic potentials Polymers topology analysis of electron density Trimers
Online-Zugang:	Volltext
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