Citation: WANG Yue-Hong, LI Xiao-Yan, ZENG Yan-Li, MENG Ling-Peng, ZHANG Xue-Ying. Topological Analyses of Electron Density on π-hole Pnicogen Bonds in PO₂X…PX₃/PH₂X (X = F, Cl, Br, CH₃, NH₂) Complexes[J]. Acta Physico-Chimica Sinica, ;2016, 32(3): 671-682. doi: 10.3866/PKU.WHXB201512293 shu

Topological Analyses of Electron Density on π-hole Pnicogen Bonds in PO₂X…PX₃/PH₂X (X = F, Cl, Br, CH₃, NH₂) Complexes

1.
Key Laboratory of Inorganic Nano-Materials of Hebei Province, College of Chemistry and Material Sciences, Hebei Normal University, Shijiazhuang 050024, P. R. China

Corresponding author: ZHANG Xue-Ying,
Received Date: 30 September 2015
Available Online: 23 December 2015
Fund Project: 国家自然科学基金(21371045,21372062) (21371045,21372062)河北省自然科学基金(B2014205109) (B2014205109)河北省教育厅重点项目(ZD20131037,ZD20131053)资助 (ZD20131037,ZD20131053)

Acting as a molecular linker, the pnicogen bond plays an important role in crystal engineering and supramolecular synthesis. The structures and properties of π-hole pnicogen-bonded complexes PO₂X…PX₃ and PO₂X…PH₂X (X = F, Cl, Br, CH₃, NH₂) were investigated by ab initio MP2/aug-cc-pVTZ calculations and topological analyses of electron density. Two sets of π-hole pnicogen-bonded complexes were found on the potential surfaces. Type-A complexes have P…P and type-B ones have P…X pnicogen bonds. The atoms-inmolecules (AIM) theory, electron localization function (ELF) theory, noncovalent interaction (NCI) index method as well as the adaptive natural density partitioning (AdNDP) approach were used to expand the nature of the interactions considered. The substituent groups strongly affect the properties of pnicogen bond interactions. Pnicogen bonds were covalent interactions for the electron-donating substituents (CH₃, NH₂), while they were noncovalent, partly covalent and covalent interactions when the substituents were electron-withdrawing groups. Natural bond orbital (NBO) analyses indicated that the larger the Wiberg bond order of the pnicogen-bonded interaction, the more covalent the bond and the greater its strength will be. In type-B conformations, charge transfer mainly occurs from an X lone pair of the PX3/PH₂X molecule to the π^*(P＝O) orbital of PO2X.
- Intermolecular interaction,
- Pnicogen bond,
- π-hole interaction,
- NCI analysis,
- Topological analysis of electron density,
- ELF analysis
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Topological Analyses of Electron Density on π-hole Pnicogen Bonds in PO2X…PX3/PH2X (X = F, Cl, Br, CH3, NH2) Complexes

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通讯作者: 陈斌, bchen63@163.com

Topological Analyses of Electron Density on π-hole Pnicogen Bonds in PO₂X…PX₃/PH₂X (X = F, Cl, Br, CH₃, NH₂) Complexes