QRXQCl and included in z together together with the partition functions of these inactive degrees of freedom that are not deemed by the sums of the states below the integral. VTS1X is definitely the height in the power barrier toward the reactants CH 3X + Cl whereas W TS1X (E,J), WMC1X(E,J), and WMC2X(E,J) denote the sum from the states at energy much less than or equal to E and with angular momentum J for the transition state TS1X along with the activated complexes for the unimolecular dissociations of MC1X and MC2X, respectively. All computational effort is then associated to calculating the sum in the states, W(E,J). This calculation depends upon the level at which the conservation of angular momentum is deemed and is discussed in detail in refs. [57?9]. Equation (6) is usually directly made use of in the description of kinetics on the reactions CH3Cl + Cl and CH3Br + Cl. In the case of the two-step mechanism which include for reaction CH3F + Cl one particular really should replace WMC1X(E,J) by WTS1X(E,J) and omitJ Mol Model (2013) 19:1489?Table two Molecular properties on the structures taking element in the mechanism with the H/D-abstraction reactions CH3X/CD3X + C1 (X=F, C1 and Br) calculated at the G2 level a) TS1F 1.345 1.398 1.088 1.088 1.454 107.04 102.03 102.03 178.94 118.78 -118.78 0.00 MC2F 1.345 two.416 1.082 1.082 1.286 107.96 96.79 96.79 169.72 61.69 61.69 180.00 180.00 60.34 -60.34 14.038 two.283 1.989 29 46 68 741 1034 1034 1394 1466 1467 2996 3104 3105 -9.481 DMC1Cl 11.552 2.165 1.867 21 42 67 704 777 777 1055 1061 1062 2144 2305 MC1Cl 1.779 1.088 1.088 1.088 three.171 110.26 110.13 108.76 92.42 59.99 -59.99 180.00 61.23 -61.23 180.00 180.00 59.54 -59.54 9.638 two.228 1.831 58 70 93 585 943 946 1306 1435 1437 2957 3074 3080 -18.422 DMC1Br 7.817 2.6-Bromo-4-chloropyridin-2-amine In stock 164 1.1228281-54-6 Order 732 42 65 93 550 701 704 988 1040 1043 2113 2284 TS1Cl 1.PMID:34645436 713 1.383 1.087 1.087 1.460 108.34 101.01 101.01 175.84 MC2Cl 1.699 two.384 1.080 1.080 1.286 101.13 95.39 95.39 173.38 MC1Br 1.950 1.087 1.086 1.086 three.432 2.941 107.35 111.54 111.40 89.73 60.74 -60.74 180.00 73.04 -73.04 180.00 TS1Br 1.875 1.399 1.086 1.086 1.448 106.774 101.98 101.98 175.15 MC2Br 1.868 3.248 1.079 1.079 1.284 54.89 113.27 113.27 141.CX CH1 CH2 CH3 ClH1 ClX H1CX H1CH2 H1CH3 CH1Cl ClXC ClH1CH2 ClH1CH3 ClH1CX ClXCH1 ClXCH2 ClXCH3 A B C 1 two three four 5 six 7 eight 9 10 11 12 E0(G2)b) A B C 1 2 three four five six 7 eight 9 1034.324 two.877 2.705 1269i 111 350 474 923 982 1127 1156 1194 1441 2964 3088 9.891 DTS1F 25.923 2.795 2.614 948i 107 253 417 683 716 876 916 991 118735.589 1.785 1.721 35 83 117 255 297 785 1137 1139 1445 2764 3007 3151 -9.841 DMC2F 26.955 1.737 1.671 34 77 85 184 213 617 870 989 1192 198323.816 1.946 1.822 1379i 107 368 435 833 924 960 1072 1159 1419 3036 3152 8.121 DTS1Cl 18.282 1.926 1.784 1029i 104 267 386 687 716 767 777 901 106319.582 1.417 1.334 31 86 121 247 296 592 842 1013 1422 2808 3088 3226 -16.920 DMC2Cl 15.505 1.397 1.305 30 80 87 176 211 461 761 792 1068 201419.827 1.350 1.275 1297i 84 362 416 673 892 898 1016 1096 1365 2994 3114 eight.343 DTS1Br 15.318 1.337 1.250 975i 82 263 365 614 666 678 719 854 101410.832 1.261 1.139 23 37 77 291 321 407 661 911 1358 2797 3050 3197 -13.623 DMC2Br 8.932 1.235 1.102 16 34 77 207 229 319 621 678 1009 20061496 Table two (continued) 12 E0(G2)b)a)J Mol Model (2013) 19:1489?2306 15.2357 -5.2306 -10.2350 12.2411 -13.2289 -18.2322 13.2391 -9.G2 molecular parameters: geometrical structure optimized in the MP2(complete)/6-31G(d) level, (bond lengths in ? valence and dihedral angles in degrees), rotational constants, ABC in GHz, the vibrational frequencies.