AUTHOREA
Log in Sign Up Browse Preprints
LOG IN SIGN UP
Ali khairbek
Ali khairbek

Public Documents 1
Quantum Calculations to Estimate the Heat of Hydrogenation Theoretically   
Ali khairbek

ali khairbek

May 03, 2021
Standard enthalpies of hydrogenation of 29 unsaturated hydrocarbon compounds were calculated in the gas phase by CCSD(T) theory with complete basis set cc-pVXZ, where X = DZ, TZ, as well as by complete basis set limit extrapolation. Geometries of reactants and products were optimized at the M06-2X/6-31g(d) level. These M06-2X geometries were used in the CCSD(T)/cc-pVXZ//M06-2X/6-31g(d) and cc-PV(DT)Z extrapolation calculations. (MAD) the mean absolute deviations of the enthalpies of hydrogenation between the calculated and experimental results range from 8.8 to 3.4 kJ mol−1 based on the Comparison between the calculation at CCSD(T) and experimental results. The MAD value has improved and decreased to 1.5 kJ mol−1 after using a complete basis set limit extrapolation. The deviations of the experimental values are located inside the “chemical accuracy” (±1 kcal mol−1 ≈ ±4.2 kJ mol−1) as some results showed. Very good linear correlations between experimental and calculated enthalpies of hydrogenation have been obtained at CCSD(T)/cc-pVTZ//M06-2X/6-31g(d) level and CCSD(T)/cc-PV(DT)Z extrapolation levels (SD =2.11 and 2.12 kJ mol−1, respectively).  \cite{Amir_Khairbek_2021}

| Powered by Authorea.com

  • Home