The first-principle study on the stability of trans-HCOH in various solvents

International Conference on Physical Instrumentation and Advanced Materials

物理学;材料科学

Fadilla, Rizka Nur^1 ; Aisyah, Nufida Dwi^1 ; Dipojono, Hermawan K.^2 ; Rusydi, Febdian^1

Theoretical Physics Research Group, Department of Physics, Faculty of Science and Technology, Airlangga University, Kampus C, Jl. Mulyorejo, Surabaya

60111, Indonesia^1

Laboratory of Computational Material Design, Research Group of Engineering Physics, Bandung Institute of Technology, Jl. Ganesha 10, Bandung

40132, Indonesia^2

关键词: Calculation results;    Dichloroethane;    Dielectric constant values;    First-principle study;    Intrinsic reaction coordinate calculations;    Polarizable continuums;    Quantum tunneling;    Solvent effects;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/853/1/012031/pdf
DOI  :  10.1088/1742-6596/853/1/012031

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

We attempt to study about the solvent effects of the stability of trans-HCOH molecules using the density-functional theory. Experimentally, trans-HCOH rearranges to H2CO with half-life of two hours [1] which we theoretically proved that it occurs through quantum tunneling. [2] In this work, we calculate the rearrangement rate of the molecules in various solvents. The solvents are selected based on their dielectric constant values, from lower to higher ones; they are benzene, dichloroethane, benzaldehyde, acetone, methanol, ethanediol, dimethylsulfoxide, formic acid, water, and formamide. We use polarizable continuum to model the solvents (PCM). We begin from determining the reaction path from trans-HCOH to H2CO and its corresponding energy barrier using intrinsic reaction coordinate calculation with PCM. Then, we use Wentzel-Kramers-Brillouin (WKB) approximation to calculate the rearrangement rates. The calculation results showed a general trend in which there were arrangement rate was decreasing inversely proportional to dielectric constant value.