Atmospheric Chlorine Reaction with N-Methyl-2-Pyrrolidinone (NMP)

Density functional theory (DFT) and Complete Basis Scale methods (CBS-QB3, G3B3) are used to investigate the reactivity, the mechanism, structure-reactivity relationship and the kinetics of N-methyl-2-pyrrolidinone (NMP) with Cl atom. To obtain rate constants of the reaction, the RRKM theory is employed at atmospheric pressure and temperature range 273–380 K. This study provides the rate coefficients and detailed H-abstraction mechanism for the reaction of Cl with NMP at high level of theoretical methods. The obtained rate constant ~ 0.92 x 10− 10 to 8.98 × 10− 10cm 3 molecule− 1s− 1 at 298 K agreed with those obtained previously for N,N-dimethyl formamide (DMF) and N,N-dimethyl acetamide (DMA). The study shows that the reaction mechanism of Cl with NMP goes favorably through an H-abstraction from N-methyl groups and adjacent CH2. The rates constants obtained for the three amides confirm our prediction regarding the structure-reactivity relationship where 1000/T.

Technological aspects of the synthesis of 2,4-dichlorophenol

Technological aspects of the synthesis of 2,4-dichlorophenol The main factors influencing the selectivity of chlorophenols synthesis were described. The loss of raw materials and the composition of wastes obtained in a conventional technology of 2,4-D production based on 2,4-dichlorophenol (2,4-DCP) of the 89% purity were presented. The influence of some homogenous catalysts on the selectivity of 2,4-dichlorophenol obtained in phenol and chlorine reaction was examined. Using the combined catalyst enables to chlorinate selectively the monochlorophenols to 2,4-DCP without an undesirable increasing of the 2,6-dichlorophenol and 2,4,6-trichlorophenol contents. The catalyst transformations during the reaction of phenol chlorination were investigated and the method of its elimination after the reaction was elaborated.