Mechanism for the direct oxidation of benzene by chromium oxide cluster CrO3: A theoretical and computational approach
Year: 2025
Type: article
Abstract: In this research, the oxidation process of benzene to phenol facilitated by a CrO3 cluster was comprehensively analyzed using density functional theory calculations at the TPSSh/aug‐cc‐pVDZ level. Investigations were conducted on both singlet and triplet potential energy surfaces (PES). The differences in the stability of some of the stationary points on the PES were explained by natural bond orbital analysis and the interaction area indicator tool. The findings reveal that the primary interaction between benzene and CrO3 involves a weak back‐donation from benzene's π‐orbital to the CrO3 cluster. The rate‐limiting step of the reaction involves the spin crossover from the singlet to the triplet state. In the gas phase, the minimum energy crossing point (MECP) between the singlet and triplet surfaces was found to be at a slightly lower energy than those of the reactants, −0.72 kcal mol−1. The influence of solvent polarity on this process was examined, revealing that higher polarity enhances the oxidation of benzene to phenol by CrO3.
Source: Vietnam Journal of Chemistry
DOI: 10.1002/vjch.70056
Authors: Huu Tho Nguyen, Huyen Tran Ngo, Ngoc Anh Doan, Giang Huong Thi Vu, Nguyen Minh Tam
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $3,400
OpenAlex ID: W4413194946