Evidence map›Paper›PMID 42618829›Full record

ArticleJournal of molecular modeling2026

Reaction mechanism and kinetics of n- and t-butanol with the formyl radical HCO: Site-specific hydrogen abstraction.

Tran Quoc Viet, Hoan Tho Pham, Hue Minh Thi Nguyen, Trong-Nghia Nguyen

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Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

0 citing papers in PubMed.

No citing paper in PubMed yet.

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors.

Tran Quoc VietDepartment of Physical Chemistry, Hanoi University of Science and Technology, Hanoi, Vietnam.
Hoan Tho PhamFaculty of Information Technology and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam.
Hue Minh Thi NguyenFaculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam.
Trong-Nghia NguyenDepartment of Physical Chemistry, Hanoi University of Science and Technology, Hanoi, Vietnam. nghia.nguyentrong@hust.edu.vn.

Funding

Trường Đại học Bách Khoa Hà Nội T2024-PC-079.
6 · The paper itself

Abstract

contextDespite the important role of the formyl radical (HCO) in combustion oxidation networks, its reactions with alcohols remain poorly understood. In this work, the mechanisms and kinetics of HCO reactions with n- and t-C

methodsGeometries and vibrational frequencies were calculated using the B3LYP and M06-2X methods with the 6-311 + G(d,p) basis set. Electronic energies were refined by CCSD(T) single-point calculations, and rate constants were evaluated using conventional transition state theory including Eckart tunneling and hindered rotor corrections over the temperature range 300-2500 K.

Indexed as

Combustion chemistryHCO radicalHydrogen abstractionn-butanolReaction kineticst-butanol

Identifiers

PMID42618829

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.