Gas-phase reaction of ClO<sup>−</sup> with CH<sub><i>n</i></sub>Cl<sub>4-</sub><sub><i>n</i></sub> (<i>n</i> = 0, 1, 2, 3) and CX<sub>3</sub>H (X = F, Cl and Br): Substituent effect from a comparative study
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Computational chemistry study of substituent effects in gas-phase reactions.
The study examines chemical reaction mechanisms rather than research methods or institutions.
Computational chemistry of gas-phase reactions, domain science.
Abstract
Substituent effects on reactivity are studied using the hybrid B3LYP and BHandHLYP methods of density functional theory with the aug-cc-pVDZ basis set. The chosen testing models includes two very representative reactions in chemical research, the bimolecular nucleophilic substitution (S N 2) reaction and the deprotonation reaction, in which the former is represented by ClO − + CH n Cl 4- n (n = 0, 1, 2, 3), and the latter is based on reactions of ClO − with CX 3 H (X = F, Cl, and Br). Our theoretical findings suggest that a heavier substituent X in substrate results in a higher activation energy, a slower S N 2 reaction, but a faster deprotonation reaction. Those are well confirmed by some presented results from bond orders, second-order perturbative energy E (2) , and activation strain model analysis. Moreover, we have further explored the reactivity difference derived from substituent effects in term of the relationships of reactive barrier with the charges transferred and the leaving-bond distance in TSs, respectively, especially the TSs in S N 2 reactions. Again, the rate constants at 298–1000 K are also evaluated for the S N 2 reactions presented through the transition state theory.
Stored with the screening record, where it is evidence for the labels above.
The record
- Venue
- Canadian Journal of Chemistry
- Topic
- Advanced Chemical Physics Studies
- Field
- Physics and Astronomy
- Canadian institutions
- —
- Funders
- Fundamental Research Funds for the Central Universities
- Keywords
- ChemistrySubstituentReactivity (psychology)DeprotonationNucleophileDensity functional theoryReaction rate constantReaction mechanismBasis setComputational chemistryTransition stateMedicinal chemistryStereochemistryCrystallographyKineticsOrganic chemistryCatalysis
- Has abstract in OpenAlex
- yes