Atmospheric Reaction of Cl with 4-Hydroxy-2-pentanone (4H2P): A Theoretical Study

Rouichi, S.; Samai, S.; Ferhati, A.; Chakir, A.

doi:10.1021/acs.jpca.7b12291

Cited by 7 publications

(2 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The experimental and theoretical enthalpies are in good agreement except for R1-R4 species Fig 1 for which the experimental enthalpies are not available in the literature as mentionned previously in [26][27][28][29]. 4.…”

Section: Structural Calculationssupporting

confidence: 59%

See 1 more Smart Citation

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

Samai¹,

Ferhati²

2021

Preprint

Self Cite

View full text Add to dashboard Cite

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.

show abstract

Section: Structural Calculationssupporting

confidence: 59%

“…Enthalpies of formation at 0 K and 298 K were calculated as defined in our previous work. [26][27][28][29].…”

Section: Quantum Chemistry Calculationsmentioning

confidence: 99%