1 P age. Hydrogen-abstraction reactions of methyl ethers, H 3 COCH 3-x (CH 3 ) x, x=0 2, by OH; Chong-Wen Zhou C 3

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1 Table S1. Rotational constants and vibrational frequencies of Reactants, Complexes, Transition States and Products Computed at the MP2/6-311G(d,p) level. Species I a, I b, I c (GHZ) Frequencies (cm -1 ) DME 38.4, 10.2, , 267.2, 425.0, 980.5, , , , , , , , , , , , , , , , OH 0.0, 570.9, DME-RC 10.4, 3.5, , 66, 176.9, 191.5, 265, 424.6, 484.1, 672.0, 966.8, , 1182, , , 1291, , , 1511, , , 1546, , , 3110, , , 3201, TS , 4.2, i, 110.2, 128.5, 229.4, 242.5, 357.0, 433.8, 781.5, 930.5, 986.5, , , , , , , , , , , , , , , , , TS , 3.1, i, 52.1, 123.1, 210.3, 218.5, 320.9, 357.1, 748.9, 931.8, , , , , , , , , , , , , , , , , , PC1 13.2, 3.1, , 90.5, 148.4, 186.0, 186.9, 201.7, 343.4, 443.3, 556.7, 723.7, 992.1, , , , , , , , , , , , , , , , P1 46.1, 10.9, , 316.2, 442.3, 739.9, 998.7, , , , , , , , , , , , , EME 28.0, 4.2, , 214.8, 270.5, 292.9, 473.6, 837.2, 890.1, , , , , , , , , , , , , , , , , , , , , , , EME-RC 4.0, 3.5, , 74.8, 109.5, 173.3, 222.3, 281.2, 302.2, 472.4, 510.6, 693.3, 841.1, 884.3, , , , , , , , , , , , , , , , , , , , , , , , P age

2 TS2a 4.4, 3.9, i, 92.1, 103.5, 134.2, 215.0, 249.9, 252.0, 297.3, 479.1, 731.0, 876.1, 899.7, , , , , , , , , , , , , , , , , , , , , , , , TS2b-1 7.6, 2.3, i, 58.7, 96.6, 161.7, 179.7, 262.2, 290.0, 356.5, 476.0, 814.6, 841.6, 889.1, 922.4, , , , , , , , , , , , , , , , , , , , , , , TS2b , 1.9, i, 42.1, 97.5, 103.9, 208.3, 261.0, 266.9, 314.7, 444.0, 735.6, 836.8, 904.8, 948.2, , , , , , , , , , , , , , , , , , , , , , , TS2c-1 6.8, 2.9, i, 81.5, 131.7, 172.5, 231.8, 296.2, 386.8, 453.4, 467.8, 696.8, 871.7, 943.9, 996.7, , , , , , , , , , , , , , , , , , , , , , , TS2c , 1.7, i, 61.9, 83.4, 102.3, 115.0, 233.0, 273.5, 391.6, 460.7, 779.4, 843.3, 900.7, 969.2, , , , , , , , , , , , , , , , , , , , , , , PC2a 4.3, 3.1, , 92.6, 103.9, 146.5, 179.8, 200.1, 230.9, 285.1, 306.0, 484.1, 614.1, 674.8, 903.8, , , , , , , , , , , , , , , , , , , , , , , PC2b 2.9, 2.5, , 88.9, 114.0, 149.0, 207.2, 264.6, 273.6, 309.2, 317.3, 485.1, 602.1, 728.3, 843.5, 880.4, , , , , , , , , , , , , , , , , , , , , , PC2c 3.9, 2.1, , 96.1, 113.2, 156.8, 195.4, 226.0, 265.5, 292.5, 316.2, 477.9, 533.1, 670.5, 855.2, 982.7, , , , 2 P age

3 1200.3, , , , , , , , , , , , , , , , , , P2a 33.8, 4.2, , 173.8, 212.5, 293.5, 482.3, 679.5, 906.9, , , , , , , , , , , , , , , , , , , , P2b 30.6, 4.4, , 250.4, 302.2, 309.3, 483.9, 735.5, 834.7, 886.9, , , , , , , , , , , , , , , , , , , P2c 30.7, 4.4, , 177.0, 231.5, 297.7, 425.2, 491.7, 854.4, 985.3, , , , , , , , , , , , , , , , , , , IPME 7.6, 3.8, , 195.8, 217.4, 265.5, 306.7, 366.2, 454.3, 507.2, 827.4, 938.5, 946.4, 961.2, , , , , , , , , , , , , , , , , , , , , , , , , , , IPME-RC 3.9, 2.1, , 69.6, 102.8, 167.3, 196.6, 227.3, 281.3, 305.2, 377.2, 473.9, 497.0, 515.9, 712.9, 823.7, 944.0, 950.3, 963.2, , , , , , , , , , , , , , , , , , , , , , , , , , , , TS3a 2.8, 2.8, i, 73.9, 94.6, 134.9, 195.0, 220.2, 234.1, 275.4, 308.1, 370.2, 441.2, 493.7, 698.2, 829.5, 938.3, 948.5, 975.9, , , , , , , , , , , , , , , , , , , , , , , , , , , , TS3b-1 5.3, 1.8, i, 28.5, 120.3, 168.9, 186.0, 225.2, 270.4, 323.6, 333.6, 362.2, 451.4, 516.2, 746.1, 830.2, 878.5, 944.2, 950.7, 967.3, , , , , , , , , , , , , , , , , , , , , , , , , 3 P age

4 3190.4, , TS3b-2 6.0, 1.6, i, 37.9, 85.9, 131.8, 213.8, 237.1, 254.0, 273.5, 332.3, 363.0, 451.9, 497.7, 728.2, 857.2, 942.0, 942.4, 958.6, 972.4, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3c-1 3.9, 2.5, i, 53.5, 87.4, 147.6, 199.2, 254.5, 297.1, 324.6, 381.0, 459.8, 473.2, 505.2, 739.1, 823.1, 935.0, 961.7, 999.8, ,1131.3, , , , , ,1300.3, , , , , , , , , , , , , , , , , , , , TS3c-2 6.9, 1.5, i, 26.8, 56.5, 109.1, 162.2, 204.4, 260.8, 298.1, 340.0, 382.1, 444.6, 507.4, 787.8, 856.9, 902.4, 941.5, 959.2, 995.3, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-1 5.7, 1.7, i, 42.3, 70.0, 110.3, 164.6, 202.7, 246.1, 295.8, 356.2, 368.0, 447.3, 510.2, 779.2, 868.1, 909.9, 940.3, 949.0, 990.6, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-2 3.9, 2.1, i, 29.7, 84.8, 114.2, 128.9, 222.0, 247.7, 303.3, 363.3, 385.4, 467.3, 523.2, 797.0, 828.9, 911.7, 926.2, 956.8, 978.8, , , , , , , , , , , , , , , , , , , , , , , , , , , TS3d-3 3.9, 2.5, i, 53.4, 87.3, 147.6, 199.2, 254.5, 297.1, 324.7, 381.0, 459.7, 473.2, 505.1, 739.2, 823.1, 935.0, 961.7, 999.8, , , , , , , , , , , , , , , , , , , , , , , , , , , , , 4 P age

5 PC3a 3.7, 2.2, , 62.3, 125.6, 174.3, 180.7, 187.1, 230.0, 247.1, 308.3, 317.6, 377.4, 403.0, 501.6, 615.3, 794.5, 959.2, 969.1, 984.9, , , , , , , , , , , , , , , , , , , , , , , , , , , PC3b 4.3, 3.2, , 94.7, 118.6, 153.6, 194.0, 248.5, 277.2, 279.4, 312.7, 333.4, 358.4, 470.0, 521.7, 598.1, 750.7, 822.8, 950.1, 952.7, 966.5, , , , , , , , , , , , , , , , , , , , , , , , , , PC3c 4.5, 3.2, , 53.3, 93.7, 153.1, 184.2, 207.0, 241.5, 271.2, 296.0, 317.7, 385.3, 448.5, 481.7, 573.2, 691.9, 838.2, 929.9, 970.6, , , , , , , , , , , , , , , , , , , , , , , , , , , P3a 7.9, 4.0, , 167.5, 183.5, 243.9, 310.1, 365.6, 394.8, 500.0, 796.5, 955.2, 968.4, 983.2, , , , , , , , , , , , , , , , , , , , , , , , P3b 7.8, 4.0, , 213.4, 258.5, 279.0, 322.0, 357.3, 467.5, 519.0, 740.2, 829.4, 944.4, 953.4, 967.0, , , , , , , , , , , , , , , , , , , , , , , P3c 8.1, 3.9, , 203.0, 210.0, 244.6, 289.8, 334.4, 469.3, 475.8, 570.4, 840.5, 931.0, 959.1, , , , , , , , , , , , , , , , , , , , , , , , H 2 O 784.9, 449.6, , , P age

6 Table S2. Enthalpies of reaction IR1 and IR2 (in kj mol -1 ) at different level at 298 K. Reactions CBS-QB3 CBS-APNO G3 G4 W1BD average IR ± 1.82 IR ± 0.64 a Formation enthalpy ΔH f (298.15K) in kj mol 1 : CH 3 C(O)CH 3 = ± ; CH 3 OCH 3 = ± ; CH 3 C(O)ĊH 2 = ± ; CH 3 OH = ± ; ĊH 2 OH = ± Combining with the heat formation of the species in the isodesmic reactions shown in Table S2 which are obtained from literatures, we get the final average heat formation of CH 3 OĊH 2 as 0.16 ± 0.85 kj mol 1. Coordinates of the species obtained at MP2/6 311G(d,p) level: EME EME-RC P age

7 TS TS PC EME P age

8 EME-RC TS2a TS2b P age

9 TS2b TS2c P age

10 TS2c PC2a PC2b P age

11 PC2c IPME IPME-RC P age

12 TS3a Ts3b P age

13 TS3b TS3c TS3c P age

14 TS3d TS3d P age

15 TS3d PC3a PC3b P age

16 PC3c K. B. Wiberg, L. S. Crocker and K. M. Morgan, J. Am. Chem. Soc, 1991, 113, E. Goos, A. Burcat and B. Ruscic. Third Millennium Thermodynamic Database for Combustion and Air-Pollution use with updates from Active Thermochemical Tables, A. M. EI-Nahas, J. W. Bozzelli, J. M. Simmie, M. V. Navarro, G. Black and H. J. Curran, J. Phys. Chem. A, 2006, 110, P age

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