Anharmonic Effect Investigation on H₂O Elimination Reactions of Pentanols

The stability of seven isomers of pentanol was studied by relative energy analysis. The harmonic and anharmonic rates of H₂O elimination reactions for the seven pentanol isomers have been computed with the transition states (TS), Rice–Ramsperger–Kassel–Marcus (RRKM) theory and Yao–Lin (YL) method. The investigation results revealed that the anharmonic effect of reaction channels R2, R5, R6, R7, R9, R10 was more pronounced, and this effect was too obvious to be ignored for the pentanol isomers of the H₂O elimination reaction system. In addition, the thermodynamic and kinetic parameters for these reaction processes were also presented.