Supporting information

Adynamics prediction of nitromethane→methyl nitrite isomerization in external electric field

Fu-de Ren, Duan-lin Cao, Wen-jing Shi

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Supplementary Tables

Table S1 The optimized geometrical parameters and AIM resultsof CH3NO2 in the different field strengths and orientations at the MP2/6-311++G(2d,p)level.

Table S2 The optimized geometrical parameters and AIM results of TSin the different field strengthsand orientations at the MP2/6-311++G(2d,p) level.

Table S1 The optimized geometrical parameters(Ǻ) and AIM results (a.u.) of CH3NO2 in the different field strengths and orientations at the MP2/6-311++G(2d,p)level.

Field(a.u.) / RC1─N2 / RN2─O3/N2─O4 / RC1─H / ρC1‒N2 / ρN2‒O3/N2‒O4 / ρC1‒H
No Field / 1.4860 / 1.2336 / 1.0856 / 0.2496 / 0.4958 / 0.2933
Z-0.0100 / 1.4872 / 1.2315 / 1.0864 / 0.2499 / 0.4982 / 0.2929
Z-0.0080 / 1.4866 / 1.2319 / 1.0862 / 0.2500 / 0.4977 / 0.2930
Z-0.0060 / 1.4862 / 1.2323 / 1.0860 / 0.2500 / 0.4973 / 0.2930
Z-0.0040 / 1.4860 / 1.2327 / 1.0859 / 0.2500 / 0.4969 / 0.2931
Z-0.0020 / 1.4860 / 1.2331 / 1.0857 / 0.2499 / 0.4964 / 0.2932
Z+0.0020 / 1.4858 / 1.2339 / 1.0855 / 0.2496 / 0.4955 / 0.2933
Z+0.0040 / 1.4859 / 1.2343 / 1.0855 / 0.2494 / 0.4950 / 0.2933
Z+0.0060 / 1.4861 / 1.2347 / 1.0854 / 0.2491 / 0.4945 / 0.2934
Z+0.0080 / 1.4864 / 1.2352 / 1.0854 / 0.2488 / 0.4940 / 0.2934
Z+0.0100 / 1.4868 / 1.2356 / 1.0854 / 0.2484 / 0.4936 / 0.2934
X-0.0100 / 1.4876 / 1.2275 / 1.0878 / 0.2497 / 0.5034 / 0.2901
X-0.0080 / 1.4872 / 1.2284 / 1.0878 / 0.2497 / 0.5022 / 0.2901
X-0.0060 / 1.4868 / 1.2295 / 1.0877 / 0.2497 / 0.5010 / 0.2902
X-0.0040 / 1.4863 / 1.2312 / 1.0858 / 0.2499 / 0.4987 / 0.2933
X-0.0020 / 1.4860 / 1.2323 / 1.0856 / 0.2498 / 0.4973 / 0.2934
X+0.0020 / 1.4858 / 1.2349 / 1.0855 / 0.2497 / 0.4942 / 0.2935
X+0.0040 / 1.4859 / 1.2365 / 1.0854 / 0.2496 / 0.4987 / 0.2941
X+0.0060 / 1.4853 / 1.2379 / 1.0847 / 0.2495 / 0.4904 / 0.2947
X+0.0080 / 1.4852 / 1.2393 / 1.0847 / 0.2493 / 0.4887 / 0.2947
X+0.0100 / 1.4852 / 1.2408 / 1.0846 / 0.2492 / 0.4869 / 0.2947

Table S2 The optimized geometrical parameters(Ǻ) and AIM results (a.u.) of TSin the different field strengthsand orientations at the MP2/6-311++G(2d,p) level.

Field (a.u.) / RC1…N2 / RC1…O4 / RN2─O4 / ρC1…N2 / ρC1…O4 / ρN2─O4 / 2C1…N2 / 2C1…O4 / 2N2─O4
No Field / 1.9091 / 1.8293 / 1.3483 / 0.0893 / 0.0824 / 0.3774 / 0.0975 / -0.5478 / 0.1193
Z-0.0100 / 1.9563 / 1.8853 / 1.3230 / 0.0782 / 0.0726 / 0.4017 / 0.1094 / -0.6677 / 0.1262
Z-0.0080 / 1.9439 / 1.8709 / 1.3286 / 0.0809 / 0.0751 / 0.3962 / 0.1069 / -0.6406 / 0.1244
Z-0.0060 / 1.9334 / 1.8584 / 1.3338 / 0.0833 / 0.0772 / 0.3911 / 0.1044 / -0.6151 / 0.1229
Z-0.0040 / 1.9243 / 1.8478 / 1.3390 / 0.0855 / 0.0792 / 0.3861 / 0.1019 / -0.5910 / 0.1216
Z-0.0020 / 1.9162 / 1.8385 / 1.3437 / 0.0874 / 0.0808 / 0.3817 / 0.0997 / -0.5687 / 0.1204
Z+0.0020 / 1.9026 / 1.8214 / 1.3530 / 0.0910 / 0.0838 / 0.3731 / 0.0953 / -0.5267 / 0.1183
Z+0.0040 / 1.8970 / 1.8141 / 1.3577 / 0.0926 / 0.0851 / 0.3688 / 0.0932 / -0.5061 / 0.1175
Z+0.0060 / 1.8921 / 1.8076 / 1.3623 / 0.0941 / 0.0862 / 0.3647 / 0.0911 / -0.4862 / 0.1167
Z+0.0080 / 1.8874 / 1.8014 / 1.3665 / 0.0954 / 0.0872 / 0.3609 / 0.0892 / -0.4682 / 0.1163
Z+0.0100 / 1.8834 / 1.7955 / 1.3713 / 0.0968 / 0.0881 / 0.3568 / 0.0871 / -0.4484 / 0.1157
X-0.0100 / 1.9149 / 1.8225 / 1.3479 / 0.0908 / 0.0820 / 0.3776 / 0.0953 / -0.5509 / 0.1187
X-0.0080 / 1.9134 / 1.8236 / 1.3478 / 0.0906 / 0.0821 / 0.3777 / 0.0957 / -0.5510 / 0.1186
X-0.0060 / 1.9117 / 1.8245 / 1.3479 / 0.0904 / 0.0823 / 0.3777 / 0.0962 / -0.5507 / 0.1186
X-0.0040 / 1.9108 / 1.8261 / 1.3479 / 0.0900 / 0.0823 / 0.3777 / 0.0966 / -0.5501 / 0.1189
X-0.0020 / 1.9102 / 1.8277 / 1.3480 / 0.0897 / 0.0823 / 0.3777 / 0.0970 / -0.5494 / 0.1192
X+0.0020 / 1.9086 / 1.8316 / 1.3486 / 0.0888 / 0.0824 / 0.3771 / 0.0980 / -0.5461 / 0.1196
X+0.0040 / 1.9086 / 1.8341 / 1.3492 / 0.0883 / 0.0823 / 0.3766 / 0.0984 / -0.5433 / 0.1199
X+0.0060 / 1.9088 / 1.8368 / 1.3502 / 0.0877 / 0.0822 / 0.3757 / 0.0988 / -0.5385 / 0.1200
X+0.0080 / 1.9094 / 1.8406 / 1.3508 / 0.0869 / 0.0820 / 0.3753 / 0.0994 / -0.5361 / 0.1203
X+0.0100 / 1.9108 / 1.8446 / 1.3520 / 0.0860 / 0.0817 / 0.3743 / 0.0999 / -0.5310 / 0.1206
Y-0.0100 / 1.9177 / 1.8352 / 1.3594 / 0.0880 / 0.0811 / 0.3677 / 0.0990 / -0.4992 / 0.1199
Y-0.0080 / 1.9149 / 1.8340 / 1.3569 / 0.0882 / 0.0815 / 0.3698 / 0.0988 / -0.5098 / 0.1195
Y-0.0060 / 1.9137 / 1.8330 / 1.3546 / 0.0885 / 0.0817 / 0.3718 / 0.0984 / -0.5197 / 0.1197
Y-0.0040 / 1.9121 / 1.8317 / 1.3522 / 0.0887 / 0.0819 / 0.3739 / 0.0980 / -0.5301 / 0.1198
Y-0.0020 / 1.9107 / 1.8310 / 1.3502 / 0.0889 / 0.0821 / 0.3757 / 0.0979 / -0.5391 / 0.1194
Y+0.0020 / 1.9071 / 1.8282 / 1.3467 / 0.0896 / 0.0828 / 0.3787 / 0.0976 / -0.5551 / 0.1187
Y+0.0040 / 1.9073 / 1.8274 / 1.3445 / 0.0898 / 0.0827 / 0.3807 / 0.0970 / -0.5651 / 0.1190
Y+0.0060 / 1.9073 / 1.8270 / 1.3427 / 0.0899 / 0.0827 / 0.3824 / 0.0969 / -0.5736 / 0.1189
Y+0.0080 / 1.9072 / 1.8257 / 1.3408 / 0.0902 / 0.0827 / 0.3841 / 0.0963 / -0.5821 / 0.1192
Y+0.0100 / 1.9070 / 1.8256 / 1.3389 / 0.0903 / 0.0827 / 0.3858 / 0.0967 / -0.5915 / 0.1185