ns²np⁴ (n = 4, 5) lone pair triplets whirling in M*F₂E₃ (M* = Kr, Xe): Stereochemistry and ab initio analyses

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• 作者：Jean Galy^a ; ^{galy@lcts.u-bordeaux.fr} ; ^{jdgaly@orange.fr} ; Samir F. Matar^b ; ^{Samir.Matar@icmcb.cnrs.fr} ; ^{abouliess@gmail.com}
• 关键词：ns2np4 electron lone pairs ; Solid state stereochemistry ; DFT ; ELF ; DOS
• 刊名：Solid State Sciences
• 出版年：2017
• 出版时间：February 2017
• 年：2017
• 卷：64
• 期：Complete
• 页码：114-124
• 全文大小：4189 K
• 卷排序：64

文摘

An integrated crystal chemistry – DFT based electron localization is presented for rationalizing electron lone pairs LP. In KrF2 and XeF2 LP's adopt a torus like volume whose metrics are presented. Mechanism of phase transition between two KrF2 phases is proposed.