2026-10-14T19:28:06Z https://api.figshare.com/v2/oai

oai:figshare.com:article/28928901 2026-09-25T10:59:19Z category_1 category_4 category_915 category_14 category_873 category_734 category_64 category_132 category_135 portal_87 item_type_3 month_year_09_2026

Theoretical Investigation on the Reaction Mechanism of Two Branched Aldehydes with Hydrogen Atoms: 2- and 3-Methyl-1-Butanal Huanhuan Wang (309941) Chuangchuang Cao (4503046) Shu Zheng (106366) Ran Sui (12859945) Biophysics Biochemistry Physical Sciences not elsewhere classified Molecular Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Cancer Infectious Diseases Computational Biology H-abstraction reactions methylbutanals reaction kinetics theoretical calculations <p>Aldehydes are common intermediates in the combustion reaction of hydrocarbon fuels. Driving by future hydrogen mixed combustion strategy, studying the reaction kinetics of aldehydes with H atoms is crucial. In this work, two typical branched-chain aldehydes, 2-methyl-1-butanal (2M1Bal) and 3-methyl-1-butanal (3M1Bal), were selected to clarify the H-abstraction reaction kinetics of branched-chain aldehydes by H atom. The potential energy surfaces (PESs) for both aldehydes are obtained using the CCSD(T)/CBS//M06-2X(D3)/def2-TZVP method. The rate constants for H atom with two aldehydes reactions are calculated over 300–2000 K and at high-pressure limit (HPL). In this study, the reaction rate constants of the two branched-chain C5 aldehydes are very close to each other. However, the presence of aldoxy functional groups in 3M1Bal weakened the C-H bond strength of adjacent H atoms and accelerated the H-abstraction reaction at this reaction site. In the reaction between 2M1Bal with H atoms, although the H atom attached to aldehydes is weakened, the presence of multiple functional groups on adjacent <i>α</i>-C atoms further reduces the dissociation energy of the C-H bond at this site. These differences lead to significant variations in the kinetic characteristics of the H-abstraction reactions for the two aldehydes. This study is expected to provide a valuable reference for the H-abstraction kinetics of branched-chain aldehydes and the establishment of a reliable fuel combustion kinetic model, especially the hydrogen mixed combustion reaction system.</p> 2025-05-05T03:40:17Z Dataset Dataset 10.6084/m9.figshare.28928901.v2 https://figshare.com/articles/dataset/Theoretical_Investigation_on_the_Reaction_Mechanism_of_Two_Branched_Aldehydes_with_Hydrogen_Atoms_2-_and_3-Methyl-1-Butanal/28928901 CC BY 4.0