Described by Eq. 8 may be thought of the most beneficial compromise for all experimental points. Reaction CH3Br + Cl The profile with the prospective power surface for CH3Br + Cl reaction method shows that two molecular complexes, MC1Br and MC2Br are formed through reaction as intermediate items. The pre-reaction adduct, MC1Br is definitely the lowest energy molecular structure in CH3Br + Cl reaction method. The calculated energy barrier corresponding for the relative prospective power of the transition state TS1Br toward the reactants of 8.3 kJ mol-1, is only slightly higher than that of 8.1 kJ mol-1 found for CH3Cl + Cl. This implies very similar values from the rate constants for both CH3Cl + Cl and CH3Br + Cl reactions. The results from the rate continuous calculations for CH3Br + Cl are offered in Table 6. The calculated values of k(CH3Br+Cl) are compared with experimental ones in Fig. 5. The outcomes of kinetic measurements performed over a wide temperature variety and making use of various experimental procedures are in really superior agreement. Particularly similar are values on the rate continual derived at room temperature [33?8]. Our calculated worth of k(CH3Br+Cl) of 4.1?0-13 cm3molecule-1s-1 at 298 K is close to that of (four.four?.six)?0-13 obtained by Sarzyski et al. [38], (4.5?.four)?0-13 of Gierczak et al. [34], (4.six?.three)?0-13 of Piety et al. [37], and (4.8?.two)?0-13 obtained at 303 K by Kambanis et al. [36], and worth of (four.1810-13-5 supplier 4?.six)?0-13 cm3molecule-1s-1 derived at 295 K by Orlando et al. [35]. Furthermore our value of k(CH3Br+Cl) is in great agreement with that of (4.four?.two)?0-13 cm3molecule-1s-1 recommended by NASA data evaluation [12] at space temperature. Our k(CH3Br+Cl)-value is also incorporated inside the error limits on the estimate of (5.five?.7)?0-13 cm3molecule-1s-Table four The rate constants calculated for the H/D-abstraction reactions CH3F + Cl, CD3F + Cl and their reverse processes kTST(CH3F+Cl) (cm3molecule-1s-1) 3.Price of 4,4′,4”,4”’-Methanetetrayltetraaniline 42?0-14 1.29?0-13 3.25?0-13 two.1818 1.9758 1.8585 1.8549 1.7805 1.7330 1.7021 1.6814 1.6574 1.6449 1.6371 1.6309 1.6252 1.5923 1.5525 1.5112 1.4709 4.59?0-15 1.13?0-14 two.29?0-14 4.06?0-14 6.54?0-14 1.41?0-13 2.56?0-13 four.20?0-13 6.36?0-13 9.ten?0-13 three.24?0-12 7.26?0-12 1.29?0-11 1.99?0-11 three.30?0-14 9.68?0-14 2.28?0-13 four.60?0-13 eight.32?0-13 two.16?0-12 four.53?0-12 8.23?0-12 1.35?0-11 two.04?0-11 eight.07?0-11 1.77?0-10 2.94?0-10 four.21?0-10 3.35?0-13 six.96?0-13 1.26?0-12 two.08?0-12 3.19?0-12 six.51?0-12 1.16?0-11 1.87?0-11 2.83?0-11 4.04?0-11 1.45?0-10 three.29?0-10 5.91?0-10 9.26?0-10 two.22?0-16 1.34?0-15 four.42?0-15 1.06?0-15 7.98?0-15 3.15?0-14 1.1381 1.1981 1.2519 1.2539 1.PMID:24065671 3036 1.3469 1.3841 1.4158 1.4653 1.5005 1.5250 1.5418 1.5527 1.5603 1.5349 1.5002 1.4636 logKp k(CH2F+HCl) (cm3molecule-1s-1) k(CD3F+Cl) (cm3molecule-1s-1) logKp k(CD2F+DCl) (cm3molecule-1s-1) 7.75?0-17 5.05?0-16 1.77?0-15 1.84?0-15 4.81?0-15 1.02?0-14 1.90?0-14 three.19?0-14 7.40?0-14 1.43?0-13 two.46?0-13 3.87?0-13 5.71?0-13 2.22?0-12 five.15?0-12 9.29?0-12 1.45?0-11 KIE 31.63 15.94 10.11 9.96 7.07 5.45 4.44 three.77 2.96 2.50 two.21 2.02 1.88 1.57 1.47 1.42 1.T (K)k(CH3F+Cl) (cm3molecule-1s-1)200 2503.37?0-14 1.27?0-13 three.19?0-300 350 400 450 500 600 700 800 900 1000 1500 2000 25003.29?0-13 six.84?0-13 1.24?0-12 two.04?0-12 three.14?0-12 6.40?0-12 1.13?0-11 1.82?0-11 two.72?0-11 three.84?0-11 1.27?0-10 two.59?0-10 four.18?0-10 five.89?0-J Mol Model (2013) 19:1489?J Mol Model (2013) 19:1489?Manning Kurylo (1977) Tschuikow-Roux et al. (1985) Tuazon et al. (1992) Wallington et al. (1992) Hitsuda et al. (2001) Marinkovic et al. (2008) Sarzy ski et al. (2012) this stu.