Organometallic superacids and hyperacids: Acidity enhancement by internal bonding with a strong electron-pair acceptor group -BX2

被引：3

作者：

Valadbeigi, Younes ^{[1
]}

Gal, Jean-Francois ^{[2
]}

机构：

[1] Imam Khomeini Int Univ, Dept Chem, Fac Sci, Qazvin, Iran

[2] Univ Cote Azur, CNRS, Inst Chim Nice, UMR 7272, F-06108 Nice, France

来源：

CHEMICAL PHYSICS LETTERS | 2021年 / 763卷

关键词：

Superacidity; Boron compounds; Charge delocalization; Hydrogen bond; NEUTRAL ORGANIC SUPERACIDS; INDEPENDENT CHEMICAL-SHIFTS; GAS-PHASE ACIDITIES; BRONSTED SUPERACIDS; DFT-B3LYP CALCULATIONS; BINDING-ENERGIES; BX3; X; DESIGN; DFT; BASES;

D O I：

10.1016/j.cplett.2020.138207

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New organometallic superacids of sulfonic acid derivatives were designed on the basis of acidity enhancement by internal bonding with an electron-pair acceptor group - BX2 (X = H, F, Cl, Br). The acidity enhancement in the gas phase was assessed using the B3LYP/6-311++G(d,p) method. Two classes of superacids were devised. The first series was based on a cyclopentadiene ring carrying a - SO2(CH2)(3)BX2 or - SO(OH)(CH2)(3)BX2 group, and the second series was designed by substituting the three C - H of CH3SO3H by three - CR2)(3)BX2 groups (R = H, F). An organometallic hyperacid of relatively small size with Delta(acid)G of 229.5 kcal mol(-1) was obtained.

引用

页数：7