A new publication of researchers Tam V.-T. Mai, Minh v. Duong and Lam K. Huynh was supported by fund based on Clause 1, Article 14 of Decision No. 03/ QD-KHCNTT dated January 2^nd, 2018 about promulgating the Internal Spending Rules of the Institute for Computational Science and Technology, which stipulates support for International and domestic publication. Here is an introduction to the publication of the researchers.
 
Publication of research “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical”
 
On February 2^nd, 2018, researcher of Molecular Science Lab at ICST (Tam V.-T. Mai), and his colleagues, Minh v. Duong and Lam K. Huynh have just published a research named “Theoretical investigation on H abstraction reaction mechanisms and rate constants of sevoflurane with the OH radical” on “Chemical Physics Letters”
 
This short communication discusses the role of the newly-found lowest-lying structures of the transition states (~3.0 kcal/mol lower than those previously reported by Ren et al. (Chem. Phys. Lett. 692 (2018) 345-352), together with the inclusion of the hindered internal rotation correction, in obtaining reliable kinetic data for the hydrogen abstraction from sevoflurane by OH radical. With the new structures and the more rigorous kinetic model, the calculated rate constants agree much better with the experimental data than those suggested by Ren and coworkers.
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Fig. 2. Important geometrical parameters of the lowest-energy structures for transition states TS1 (a) and TS2 (b), optimized at B3LYP/6-311++G (d,p) level of theory. Distances (AB) and bond angles (ABC) or dihedral-angles (ABCD) are in Å, degree (^o), respectively. Values in parentheses are collected from the work of Ren and coworkers [1] optimized at the same level of theory. ^a,b Obtained from the notation of TS1 and TS3, respectively [1]
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