Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−

Jianzhi Xu; Mengyang Li; Song Xu; Gerui Pei; Xintian Zhao; Chuncai Kong; Zhimao Yang; Tao Yang; Gao Lei Hou

doi:10.1002/cphc.202100391

Stable Noble Gas Compounds Based on Superelectrophilic Anions [B₁₂(BO)₁₁]⁻ and [B₁₂(OBO)₁₁]⁻

Jianzhi Xu
, Mengyang Li
, Song Xu
, Gerui Pei
, Xintian Zhao
, Chuncai Kong
, Zhimao Yang
, Tao Yang
, Gao Lei Hou

School of Physics

Xi'an Jiaotong University
KU Leuven

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

Superelectrophilic monoanions [B₁₂(BO)₁₁]⁻ and [B₁₂(OBO)₁₁]⁻, generated from stable dianions [B₁₂(BO)₁₂]²⁻ and [B₁₂(OBO)₁₂]²⁻, show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B−Ng bond in [B₁₂(BO)₁₁Ng]⁻ and [B₁₂(OBO)₁₁Ng]⁻. The calculated results reveal that heavier noble gases (Ar, Kr, and Xe) bind covalently with both [B₁₂(BO)₁₁]⁻ and [B₁₂(OBO)₁₁]⁻ with large binding energies, making them potentially feasible to be synthesized. Only [B₁₂(OBO)₁₁]⁻ could form a covalent bond with helium or neon but the small binding energy of [B₁₂(OBO)₁₁He]⁻ may pose a challenge for its experimental detection.

Original language	English
Pages (from-to)	2240-2246
Number of pages	7
Journal	ChemPhysChem
Volume	22
Issue number	21
DOIs	https://doi.org/10.1002/cphc.202100391
State	Published - 4 Nov 2021

Keywords

B-cage
binding energy
covalent bond
noble gas
superelectrophilic

Access to Document

10.1002/cphc.202100391

Cite this

@article{3151df9fa5f6411a9928260b686309e3,

title = "Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−",

abstract = "Superelectrophilic monoanions [B12(BO)11]− and [B12(OBO)11]−, generated from stable dianions [B12(BO)12]2− and [B12(OBO)12]2−, show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B−Ng bond in [B12(BO)11Ng]− and [B12(OBO)11Ng]−. The calculated results reveal that heavier noble gases (Ar, Kr, and Xe) bind covalently with both [B12(BO)11]− and [B12(OBO)11]− with large binding energies, making them potentially feasible to be synthesized. Only [B12(OBO)11]− could form a covalent bond with helium or neon but the small binding energy of [B12(OBO)11He]− may pose a challenge for its experimental detection.",

keywords = "B-cage, binding energy, covalent bond, noble gas, superelectrophilic",

author = "Jianzhi Xu and Mengyang Li and Song Xu and Gerui Pei and Xintian Zhao and Chuncai Kong and Zhimao Yang and Tao Yang and Hou, \{Gao Lei\}",

note = "Publisher Copyright: {\textcopyright} 2021 Wiley-VCH GmbH",

year = "2021",

month = nov,

day = "4",

doi = "10.1002/cphc.202100391",

language = "英语",

volume = "22",

pages = "2240--2246",

journal = "ChemPhysChem",

issn = "1439-4235",

publisher = "Wiley-VCH Verlag",

number = "21",

}

TY - JOUR

T1 - Stable Noble Gas Compounds Based on Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−

AU - Xu, Jianzhi

AU - Li, Mengyang

AU - Xu, Song

AU - Pei, Gerui

AU - Zhao, Xintian

AU - Kong, Chuncai

AU - Yang, Zhimao

AU - Yang, Tao

AU - Hou, Gao Lei

PY - 2021/11/4

Y1 - 2021/11/4

N2 - Superelectrophilic monoanions [B12(BO)11]− and [B12(OBO)11]−, generated from stable dianions [B12(BO)12]2− and [B12(OBO)12]2−, show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B−Ng bond in [B12(BO)11Ng]− and [B12(OBO)11Ng]−. The calculated results reveal that heavier noble gases (Ar, Kr, and Xe) bind covalently with both [B12(BO)11]− and [B12(OBO)11]− with large binding energies, making them potentially feasible to be synthesized. Only [B12(OBO)11]− could form a covalent bond with helium or neon but the small binding energy of [B12(OBO)11He]− may pose a challenge for its experimental detection.

AB - Superelectrophilic monoanions [B12(BO)11]− and [B12(OBO)11]−, generated from stable dianions [B12(BO)12]2− and [B12(OBO)12]2−, show great potential for binding with noble gases (Ngs). The binding energies, quantum theory of atoms in molecules (QTAIM), natural population analysis (NPA), energy decomposition analysis (EDA), and electron localization function (ELF) were carried out to understand the B−Ng bond in [B12(BO)11Ng]− and [B12(OBO)11Ng]−. The calculated results reveal that heavier noble gases (Ar, Kr, and Xe) bind covalently with both [B12(BO)11]− and [B12(OBO)11]− with large binding energies, making them potentially feasible to be synthesized. Only [B12(OBO)11]− could form a covalent bond with helium or neon but the small binding energy of [B12(OBO)11He]− may pose a challenge for its experimental detection.

KW - B-cage

KW - binding energy

KW - covalent bond

KW - noble gas

KW - superelectrophilic

UR - https://www.scopus.com/pages/publications/85114699065

U2 - 10.1002/cphc.202100391

DO - 10.1002/cphc.202100391

M3 - 文章

AN - SCOPUS:85114699065

SN - 1439-4235

VL - 22

SP - 2240

EP - 2246

JO - ChemPhysChem

JF - ChemPhysChem

IS - 21

ER -

Stable Noble Gas Compounds Based on Superelectrophilic Anions [B₁₂(BO)₁₁]⁻ and [B₁₂(OBO)₁₁]⁻

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this