The goal of this study is to calculate enthalpies of formation in Kcal/mol, entropy, and heat capacity in cal/mol.K using the gaussian M-062x/6-31 + g (d, p) Ab initio and density functional theory methods, as well as to include the internal rotor contribution of each molecule to the calculated values of entropy and heat capacity to obtain more accurate calculated values.
The Gaussian M-062x/6-31+g (d,p) computation was used to estimate the optimised structures and thermochemical characteristics of these species. Based on the vibration frequencies and structures derived using the M-062x/6-31+g (d,p) density functional technique, contributions of entropy, S°298, and heat capacities, Cp(T), owing to vibration, translation, and external rotation of the molecules were computed. Potential barriers are estimated using the M-062x/6-31+g (d,p) density functional approach, and they are utilised to quantify rotor contributions to entropy and heat capacity by integrating over rotating potential energy levels.
The Gaussian M-062x/6-31+g (d,p) via many series of isodesmic reactions was used to compute formation enthalpies for 19 fluorinated ethanol and several radicals using a common ab initio and density functional theory approach. The M-062x/6-31+g (d,p) calculated frequencies and geometries were used to determine entropies (S298° in cal mol1 K1). The stiff rotor harmonic oscillator model, with direct integration over energy levels of the intramolecular rotation potential energy curves, was used to establish rotational barriers and impeded internal rotational contributions for S298°- 1500°, and Cp(T) was computed.
Understanding the stability and reactivity of fluorinated alcohols in the environment and in thermal processes requires knowledge of their thermochemical characteristics.
Hebah M. Abdel-Wahab,
Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey 07102, United States.
Please see the link here: https://stm.bookpi.org/PCSR-V1/article/view/6776