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B 4 Rg n 2 + (Rg = He ∼ Rn, n = 1–4): In quest of the potential trapping ability of the aromatic B 4 2 + ring
Author(s) -
Li Zhuo Zhe,
Li An Yong
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25530
Subject(s) - chemistry , aromaticity , natural bond orbital , bond energy , ring (chemistry) , steric effects , boron , covalent bond , binding energy , bond strength , computational chemistry , atom (system on chip) , crystallography , density functional theory , stereochemistry , atomic physics , molecule , organic chemistry , physics , adhesive , layer (electronics) , computer science , embedded system
A new series of divalent boron‐rare gas cationsB 4Rg n 2 +(Rg = He ∼ Rn, n = 1–4) have been predicted theoretically at the B3LYP, MP2, and CCSD(T) levels to present the structures, stability, charge distributions, bond natures, and aromaticity. The RgB bond energies are quite large for heavy rare gases and increase with the size of the Rg atom. Because of steric hindrance new Rg atoms introduced to the B 4 ring will weaken the RgB bond. Thus inB 4Rn2 +the RgB bond has the largest binding energy 90–100 kcal/mol. p ‐ B 4Rg 2 2 +has a slightly shorter RgB bond length and a larger bond energy than o ‐ B 4Rg 2 2 +. NBO and AIM analyses indicate that for the heavy Rg atoms Ar ∼ Rn the BRg bonds have character of typical covalent bonds. The energy decomposition analysis shows that the σ‐donation from rare gases to the boron ring is the major contribution to the RgB bonding. Adaptive natural density partitioning and nuclear‐independent chemical shift analyses suggest that bothB 4 2 +andB 4Rg n 2 +have obvious aromaticity.