Open AccessA first-principles study on the quantum tunneling of methylhydroxycarbene isomerization in various solvents
Author(s) -
Endang Susanti,
Febdian Rusydi,
Ira Puspitasari,
Rizka Nur Fadilla,
Nufida Dwi Aisyah,
Anizar Ahmad
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1568/1/012003
Subject(s) - isomerization , quantum tunnelling , wkb approximation , chemistry , acetaldehyde , quantum , computational chemistry , photochemistry , density functional theory , quantum mechanics , physics , ethanol , organic chemistry , catalysis
Quantum tunneling phenomenon allows a high-barrier reaction to occur even though thermal energy is not sufficient to surmount the barrier. The phenomenon has been suggested to exist in the isomerization of methylhydroxycarbene which occured at 11 K. Here we study the quantum tunneling that occured in the isomerization of methylhydroxycarbene to acetaldehyde and to vinyl alcohol based on density functional calculations. The isomerization pathways are determined under the effect of various solvents which are modeled by polarizable continuum model (PCM). We use Wentzel-Kramers-Brillouin (WKB) approximation to calculate the tunneling probability (T) and extend the usefulness of T into isomerization rate. The results show that the solvents give a significant effect on the isomerization rate of methylhydroxycarbene to acetaldehyde but an insignificant one on the isomerization rate to vinyl alcohol.