Quantum chemical calculations of anion complex [B12Hx(NF2)12-x]2-, x = 9 _ 12

1st International Conference on New Material and Chemical Industry

材料科学;化学工业

Koblova, E.A.^1 ; Saldin, V.I.^1 ; Ustinov, A. Yu^1,2

Institute of Chemistry, Russian Academy of Sciences, Far Eastern Branch, 159 Prosp. 100-letiya Vladivostoka, Vladivostok

690022, Russia^1

Far Eastern Federal University, 8 Sukhanova St., Vladivostok

690950, Russia^2

关键词: Anion complex;    Aromaticities;    B3LYP/6-311++G;    Hydrogen atoms;    Inductive effects;    Quantum chemical calculations;    Stable isomers;    Symmetric structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/167/1/012013/pdf
DOI  :  10.1088/1757-899X/167/1/012013

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The geometric, energetic, spectral and electronic properties of various isomers of B12HK(NF2)12-K2-anion complex with x = 9 - 12 have been studied using Density Functional Theory (B3LYP/6-311++G∗∗). It was shown that the most stable isomers are characterized by the preference to form the most symmetric structures with uniformly distributed charge densities. However, when replacing a hydrogen atom with difluoramino group, an inductive effect occurs. NF2group pulls a part of electron density that leads to the polarization of the boron core. Blue shifts in the IR spectrum compared to the vibrations of the free radical NF2ranging from 5 to 69 cm-1for the most stable isomers with the minimum total energy are characteristic and points to the stability of B12HK(NF2)12-K2-anions. The obtained results broaden the idea of aromaticity of B12H122-anion and will be useful in synthesis of new B12H122-derivatives.