Molecular electronic atomic level simulations of the kinetics of reaction mechanisms between trichlorobromomethane and triethyl-phosphite

ABSTRACT

In current study, we employed the $DFT/B3LYP/6-311G\left(d,p\right)$ method to determine certain thermodynamic descriptors, transition states, global reactivity Indicator like electronic chemical potential μ, chemical hardness η, global electrophilicity index ω and global nucleophilicity index N, and local reactivity like the electrophilic $P_K^{+}$and nucleophilic $P_K^{-}$ Parr functions, as the most relevant indices for the reaction between trichlorobromomethane$BrCC{l}_3$and triethylphosphite$(EtO{)}_{3}P$. Our results show that triethylphosphite behaves as a nucleophile, while trichlorobromomethane behaves as an electrophile. The nucleophilic attack takes place preferentially at the halogen (Br or Cl) atom of the trichlorobromomethane rather than at the carbon atom. The reaction is exothermic, polar and regioselective. These results show a good agreement with experiment data.

KEYWORDS:

• Trichlorobromomethane
• dft/B3LYP/6−311G(dp)
• reactivity indices
• parr functions
• transition state
• triethylphosphite

Disclosure statement

The author declares no conflict of interest.