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Rational Design to Activate Tetrafluoromethane by Two-Coordinate Borinium

delete2023-02-16
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Shiqing Huang
闫晓宇 cover
闫晓宇 (Xiaoyu Yan) *
DOI：10.1021/acs.inorgchem.2c03900delete
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Abstract

Abstract

En 中文
The activation of tetrafluoromethane (CF4) is quite challenging. The current methods have a high decomposition rate but are expensive, and therefore, their widespread use is limited. Here, inspired by the successful C-F activation within saturated fluorocarbons, we have designed a rational approach based on two-coordinate borinium for activating CF4 using density functional theory (DFT) calculations. Our calculations predict that this approach is both thermodynamically and kinetically favorable.
Keywords:
INDEPENDENT CHEMICAL-SHIFTS
DENSITY FUNCTIONALS
PERTURBATION-THEORY
CORRELATION-ENERGY
AROMATICITY INDEX
RECENT PROGRESS
RESONANCE
CF4
APPROXIMATION
CHEMISTRY

Journal

Inorganic Chemistry cover
Inorganic Chemistry
IF:
4.7
Papers:
4.9W
Citations:
10.5W

Organization

R
Renmin University of China
Scholars:
8.1K
Papers: 7.7K
Citations: 1.1W
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