Theoretical enthalpies of formation of ROX (R=H, CH3; X=F, Cl, Br) compounds |
| |
| Institution: | 1. Department of Mechanical Engineering, QIS College of Engineering & Technology, Vengamukkapalem, Ongole, Prakasam(Dt.), A.P 523272, India;2. V.R Siddhartha Engineering College, Kanuru, Vijayawada, Krishna (Dt.), A.P 520007, India;1. Poscosecha de Frutas y Hortalizas, Departamento de Producción de Vegetal, Facultad de Agronomía, Universidad de la República, Avenida Garzón 780, CP 12300, Montevideo, Uruguay;2. Centro de Estudio Postcosecha (CEPOC), Facultad de Ciencias Agronómicas, Universidad de Chile, Santa Rosa 11315, La Pintana, P.O. Box 1004, Santiago, Chile;1. EPI, Department of Electrical Engineering, University of Oviedo, Gijón, Spain;2. EPI, Department of Mathematics, University of Oviedo, Gijón, Spain |
| |
| Abstract: | Standard enthalpies of formation of ROX (R=H, CH3; X=F, Cl, Br) compounds were theoretically estimated using hydrogenation reactions as working chemical reactions. Energy differences were computed at four ab initio levels of calculation, using gaussian-2 (G2) theory (Level I), coupled-cluster theory with split-valence basis set (Level II), coupled-cluster theory with triple-zeta basis set (Level III), and Truhlar's basis-set limit method (Level IV). The recommended standard enthalpies of formation (at 298.15 K and 1.0 atm) are the unweighted averages of the results obtained at Levels I and IV from the different hydrogenation reactions, namely: FOH, −21.1±0.3; ClOH, −18.5±0.5; BrOH, −15.2±1.1; CH3OF, −19.1±2.1; CH3OCl, −13.2±2.3, and CH3OBr, −8.7±2.7 kcal mol−1. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
