Table S1: Geometrical parameters of aggregates of FHA and TFHA with MeSH at MP2/6-31+G* theoretical level. All the bond distances are in angstrom (Å), angles and dihedrals are in degrees (°).
Parameters / 1Z MeSH I / Parameters / 1Z MeSH II / Parameters / 1Z MeSH III /FHA / TFHA / FHA / TFHA / FHA / TFHA /
N2-C1 / 1.370 / 1.351 / N2-C1 / 1.357 / 1.330 / N2-C1 / 1.357 / 1.329
X3-C1 / 1.229 / 1.637 / X3-C1 / 1.239 / 1.655 / X3-C1 / 1.238 / 1.656
O4-N2 / 1.405 / 1.394 / O4-N2 / 1.408 / 1.387 / O4-N2 / 1.413 / 1.389
H5-O4 / 0.988 / 0.990 / H5-O4 / 0.989 / 0.996 / H5-O4 / 0.989 / 0.999
H6-C1 / 1.105 / 1.095 / H6-C1 / 1.098 / 1.092 / H6-C1 / 1.099 / 1.091
H7-N2 / 1.016 / 1.015 / H7-N2 / 1.015 / 1.014 / H7-N2 / 1.022 / 1.023
S8-H5 / 2.345 / 2.279 / H8-X3 / 2.603 / 2.935 / S8-H7 / 2.448 / 2.378
H9-O8 / 1.343 / 1.340 / S9-H8 / 1.341 / 1.343 / H9-S8 / 1.341 / 1.341
C10-O8 / 1.818 / 1.818 / C10-O9 / 1.817 / 1.818 / C10-S8 / 1.818 / 1.819
H11-C10 / 1.091 / 1.091 / H11-C10 / 1.092 / 1.092 / H11-C10 / 1.091 / 1.090
H12-C10 / 1.091 / 1.091 / H12-C10 / 1.091 / 1.091 / H12-C10 / 1.091 / 1.091
H13-C10 / 1.091 / 1.091 / H13-C10 / 1.091 / 1.091 / H13-C10 / 1.090 / 1.091
X3-C1-N2 / 125.2 / 127.4 / X3-C1-N2 / 121.6 / 123.7 / X3-C1-N2 / 122.2 / 123.8
O4-N2-C1 / 118.5 / 121.3 / O4-N2-C1 / 116.4 / 122.0 / O4-N2-C1 / 115.4 / 120.9
H5-O4-N2 / 104.0 / 104.2 / H5-O4-N2 / 101.7 / 101.8 / H5-O4-N2 / 101.6 / 101.5
H6-C1-N2 / 111.1 / 110.2 / H6-C1-N2 / 114.3 / 112.9 / H6-C1-N2 / 113.4 / 112.4
H7-N2-C1 / 118.6 / 120.9 / H7-N2-C1 / 121.4 / 126.1 / H7-N2-C1 / 122.2 / 128.1
S8-H5-O4 / 158.9 / 168.3 / H8-X3-C1 / 100.4 / 78.2 / S8-H7-N2 / 150.7 / 154.9
H9-S8-H5 / 81.1 / 97.6 / S9-H8-X3 / 118.4 / 133.1 / H9-S8-H7 / 115.3 / 114.0
C10-S8-H9 / 96.6 / 98.0 / C10-O9-H8 / 96.0 / 96.1 / C10-S8-H9 / 97.6 / 97.7
H11-C10-S8 / 107.1 / 106.8 / H11-C10-O9 / 107.1 / 106.9 / H11-C10-S8 / 111.6 / 111.6
H12-C10-S8 / 111.0 / 111.7 / H12-C10-O9 / 111.4 / 111.2 / H12-C10-S8 / 111.1 / 110.9
H13-C10-S8 / 111.3 / 110.9 / H13-C10-O9 / 110.8 / 111.7 / H13-C10-S8 / 106.4 / 106.5
O4-N2-C1-X3 / -22.3 / -16.7 / O4-N2-C1-X3 / 12.6 / 3.7 / O4-N2-C1-X3 / -12.2 / -0.3
H5-O4-N2-C1 / 79.9 / 76.8 / H5-O4-N2-C1 / -6.7 / -2.1 / H5-O4-N2-C1 / 6.6 / -0.2
H6-C1-N2-O4 / 163.6 / 167.3 / H6-C1-N2-O4 / 188.6 / 182.3 / H6-C1-N2-O4 / 171.5 / 179.7
H7-N2-C1-X3 / -160.0 / -164.6 / H7-N2-C1-X3 / 152.0 / -186.2 / H7-N2-C1-X3 / -149.7 / -179.6
S8-H5-O4-N2 / -64.7 / -30.7 / H8-X3-C1-N2 / 189.3 / 183.1 / S8-H7-N2-C1 / 149.3 / 177.8
H9-S8-H5-X3 / -24.2 / -56.0 / S9-H8-X3-C1 / -51.3 / -40.2 / H9-S8-H7-O4 / 136.5 / 125.2
C10-S8-H9-X3 / 296.1 / 163.2 / C10-O9-H8-H6 / 271.1 / 273.8 / C10-S8-H9-H7 / 93.5 / 95.6
H11-C10-S8-H9 / 177.8 / 180.1 / H11-C10-O9-H8 / 171.4 / 180.2 / H11-C10-S8-H9 / -57.9 / -57.6
H12-C10-S8-H9 / 296.3 / 298.9 / H12-C10-O9-H8 / 290.1 / 298.6 / H12-C10-S8-H9 / 65.5 / 65.8
H13-C10-S8-H9 / 58.9 / 61.9 / H13-C10-O9-H8 / 52.4 / 61.1 / H13-C10-S8-H9 / 184.3 / 184.5
13
Table S2: Geometrical parameters of aggregates of FHA and TFHA with MeSH at MP2/6-31+G* theoretical level. All the bond distances are in angstrom (Å), angles and dihedrals are in degrees (°).
Parameters / 2Z MeSH I / Parameters / 2Z MeSH II /FHA / TFHA / FHA / TFHA /
N2-C1 / 1.290 / 1.293 / N2-C1 / 1.291 / 1.294
X3-C1 / 1.343 / 1.745 / X3-C1 / 1.348 / 1.747
O4-N2 / 1.440 / 1.426 / O4-N2 / 1.430 / 1.412
H5-X3 / 0.990 / 1.346 / H5-X3 / 0.983 / 1.341
H6-C1 / 1.084 / 1.086 / H6-C1 / 1.083 / 1.085
H7-O4 / 0.975 / 0.976 / H7-O4 / 0.985 / 0.986
S8-H5 / 2.381 / 2.678 / S8-H7 / 2.346 / 2.349
H9-S8 / 1.341 / 1.341 / H9-S8 / 1.342 / 1.342
C10-S8 / 1.818 / 1.817 / C10-S8 / 1.818 / 1.818
H11-C10 / 1.091 / 1.092 / H11-C10 / 1.091 / 1.091
H12-C10 / 1.091 / 1.091 / H12-C10 / 1.091 / 1.091
H13-C10 / 1.091 / 1.091 / H13-C10 / 1.091 / 1.091
X3-C1-N2 / 128.8 / 130.4 / X3-C1-N2 / 126.3 / 129.0
O4-N2-C1 / 108.8 / 111.0 / O4-N2-C1 / 108.0 / 111.4
H5-X3-C1 / 111.4 / 97.4 / H5-X3-C1 / 106.6 / 95.2
H6-C1-N2 / 117.0 / 114.4 / H6-C1-N2 / 118.8 / 115.3
H7-O4-N2 / 101.0 / 101.1 / H7-O4-N2 / 101.8 / 101.7
S8-H5-X3 / 156.0 / 156.8 / S8-H7-O4 / 155.1 / 155.5
H9-S8-H5 / 93.4 / 85.0 / H9-S8-H7 / 85.3 / 85.6
C10-S8-H9 / 96.9 / 96.7 / C10-S8-H9 / 96.7 / 96.7
H11-C10-S8 / 106.7 / 106.7 / H11-C10-S8 / 110.7 / 110.8
H12-C10-S8 / 111.3 / 111.5 / H12-C10-S8 / 111.1 / 111.1
H13-C10-S8 / 110.8 / 110.9 / H13-C10-S8 / 106.8 / 106.8
O4-N2-C1-X3 / -0.4 / -0.6 / O4-N2-C1-X3 / 0.6 / 0.5
H5-X3-C1-N2 / -0.7 / -3.0 / H5-O3-C1-N2 / 1.1 / 2.1
H6-C1-N2-O4 / 179.5 / 179.3 / H6-C1-N2-O4 / 180.7 / 180.5
H7-O4-N2-C1 / 172.0 / 174.3 / H7-O4-N2-C1 / 186.8 / 183.5
S8-H5-X3-C1 / 143.8 / 129.7 / S8-H7-O4-N2 / -11.4 / -14.3
H9-S8-H5-O4 / -25.7 / -25.7 / H9-S8-H7-N2 / 34.7 / 34.4
C10-S8-H9-O4 / 290.9 / 298.1 / C10-S8-H9-N2 / 69.1 / 69.0
H11-C10-S8-H5 / 82.8 / 88.8 / H11-C10-S8-H7 / 28.9 / 29.1
H12-C10-S8-H5 / 201.1 / 207.2 / H12-C10-S8-H7 / 151.7 / 152.0
H13-C10-S8-H5 / 324.1 / 330.2 / H13-C10-S8-H7 / 270.0 / 270.3
13
Table S3: Geometrical parameters of aggregates of 1Z of FHA and TFHA with MeSeH at MP2/6-31+G* theoretical level. All the bond distances are in angstrom (Å), angles and dihedrals are in degrees (°).
Parameters / 1Z MeSeH I / Parameters / 1Z MeSeH II / Parameters / 1Z MeSeH III // FHA / TFHA / FHA / TFHA / TFHA / FHA /
N2-C1 / 1.371 / 1.352 / N2-C1 / 1.357 / 1.329 / N2-C1 / 1.329 / 1.350
X3-C1 / 1.229 / 1.637 / X3-C1 / 1.240 / 1.655 / X3-C1 / 1.656 / 1.240
O4-N2 / 1.406 / 1.394 / O4-N2 / 1.409 / 1.387 / O4-N2 / 1.389 / 1.408
H5-O4 / 0.988 / 0.992 / H5-O4 / 0.989 / 0.996 / H5-O4 / 0.999 / 0.990
H6-C1 / 1.105 / 1.095 / H6-C1 / 1.098 / 1.093 / H6-C1 / 1.091 / 1.099
H7-N2 / 1.016 / 1.017 / H7-N2 / 1.015 / 1.014 / H7-N2 / 1.025 / 1.022
Se8-H5 / 2.427 / 2.366 / H8-X3 / 2.855 / 3.027 / Se8-H7 / 2.436 / 2.500
H9-Se8 / 1.480 / 1.480 / Se9-H8 / 1.480 / 1.481 / H9-Se8 / 1.479 / 1.479
C10-Se8 / 1.954 / 1.955 / C10-Se9 / 1.953 / 1.956 / C10-Se8 / 1.956 / 1.955
H11-C10 / 1.091 / 1.091 / H11-C10 / 1.092 / 1.092 / H11-C10 / 1.092 / 1.092
H12-C10 / 1.090 / 1.090 / H12-C10 / 1.089 / 1.090 / H12-C10 / 1.090 / 1.090
H13-C10 / 1.089 / 1.090 / H13-C10 / 1.090 / 1.090 / H13-C10 / 1.090 / 1.090
X3-C1-N2 / 125.2 / 127.7 / X3-C1-N2 / 121.7 / 123.8 / X3-C1-N2 / 123.9 / 122.1
O4-N2-C1 / 118.6 / 120.9 / O4-N2-C1 / 116.4 / 122.1 / O4-N2-C1 / 120.7 / 116.5
H5-O4-N2 / 103.9 / 103.5 / H5-O4-N2 / 101.6 / 101.7 / H5-O4-N2 / 101.4 / 101.4
H6-C1-N2 / 111.1 / 110.1 / H6-C1-N2 / 114.5 / 113.2 / H6-C1-N2 / 112.3 / 113.5
H7-N2-C1 / 118.4 / 120.0 / H7-N2-C1 / 121.2 / 126.1 / H7-N2-C1 / 128.3 / 125.6
Se8-H5-O4 / 162.6 / 163.4 / H8-X3-C1 / 93.2 / 78.9 / Se8-H7-N2 / 152.8 / 144.4
H9-Se8-H5 / 75.5 / 86.3 / Se9-H8-X3 / 108.5 / 122.4 / H9-Se8-H7 / 87.2 / 86.4
C10-Se8-H9 / 94.9 / 94.9 / C10-Se9-H8 / 95.0 / 94.9 / C10-Se8-H9 / 95.9 / 95.6
H11-C10-Se8 / 106.4 / 106.4 / H11-C10-Se9 / 106.4 / 106.4 / H11-C10-Se8 / 106.1 / 106.1
H12-C10-Se8 / 109.8 / 109.9 / H12-C10-Se9 / 110.3 / 110.9 / H12-C10-Se8 / 110.0 / 110.1
H13-C10-Se8 / 111.2 / 110.0 / H13-C10-Se9 / 110.4 / 110.2 / H13-C10-Se8 / 110.5 / 110.4
O4-N2-C1-X3 / -22.8 / -17.9 / O4-N2-C1-X3 / -12.6 / -2.5 / O4-N2-C1-X3 / 0.0 / -9.6
H5-O4-N2-C1 / 78.5 / 90.3 / H5-O4-N2-C1 / 6.6 / 1.3 / H5-O4-N2-C1 / -0.9 / 4.7
H6-C1-N2-O4 / 163.4 / 166.1 / H6-C1-N2-O4 / 171.3 / 177.6 / H6-C1-N2-O4 / 179.9 / 173.5
H7-N2-C1-X3 / -159.9 / -164.0 / H7-N2-C1-X3 / -151.8 / -174.3 / H7-N2-C1-X3 / 179.7 / -157.1
Se8-H5-O4-N2 / -53.4 / -54.5 / H8-X3-C1-N2 / 169.7 / 174.4 / Se8-H7-N2-C1 / -164.4 / 191.6
H9-Se8-H5-X3 / -27.5 / 26.9 / Se9-H8-X3-C1 / 48.1 / 31.6 / H9-Se8-H7-O4 / -49.0 / -45.1
C10-Se8-H9-X3 / 309.1 / 51.0 / C10-Se9-H8-H6 / 84.8 / 81.7 / C10-Se8-H9-H7 / -85.9 / 275.2
H11-C10-Se8-H9 / 191.0 / 184.9 / H11-C10-Se9-H8 / 183.2 / 174.6 / H11-C10-Se8-H9 / -178.1 / 181.2
H12-C10-Se8-H9 / 309.5 / 304.2 / H12-C10-Se9-H8 / 302.5 / 294.0 / H12-C10-Se8-H9 / -59.8 / 299.5
H13-C10-Se8-H9 / 71.9 / 66.0 / H13-C10-Se9-H8 / 64.4 / 55.9 / H13-C10-Se8-H9 / 62.9 / 62.2
Table S4: Geometrical parameters of aggregates of 2Z of FHA and TFHA with MeSeH at MP2/6-31+G* theoretical level. All the bond distances are in angstrom (Å), angles and dihedrals are in degrees (°).
Parameters / 2Z MeSeH I / Parameters / 2Z MeSeH II / Parameters / 2Z MeSeH III /FHA / TFHA / FHA / TFHA / FHA / TFHA /
N2-C1 / 1.290 / 1.292 / N2-C1 / 1.291 / 1.294 / N2-C1 / 1.289 / 1.292
X3-C1 / 1.344 / 1.745 / X3-C1 / 1.348 / 1.748 / X3-C1 / 1.351 / 1.750
O4-N2 / 1.438 / 1.426 / O4-N2 / 1.430 / 1.412 / O4-N2 / 1.436 / 1.422
H5-X3 / 0.990 / 1.348 / H5-X3 / 0.983 / 1.341 / H5-X3 / 0.982 / 1.341
H6-C1 / 1.084 / 1.086 / H6-C1 / 1.083 / 1.085 / H6-C1 / 1.082 / 1.085
H7-O4 / 0.974 / 0.976 / H7-O4 / 0.986 / 0.987 / H7-O4 / 0.974 / 0.975
Se8-H5 / 2.434 / 2.649 / Se8-H7 / 2.411 / 2.419 / Se8-H6 / 3.051 / 2.781
H9-Se8 / 1.478 / 1.478 / H9-Se8 / 1.479 / 1.479 / H9-Se8 / 1.477 / 1.479
C10-Se8 / 1.955 / 1.952 / C10-Se8 / 1.952 / 1.952 / C10-Se8 / 1.956 / 1.954
H11-C10 / 1.091 / 1.092 / H11-C10 / 1.090 / 1.090 / H11-C10 / 1.090 / 1.090
H12-C10 / 1.090 / 1.090 / H12-C10 / 1.090 / 1.090 / H12-C10 / 1.090 / 1.090
H13-C10 / 1.090 / 1.089 / H13-C10 / 1.092 / 1.092 / H13-C10 / 1.092 / 1.092
X3-C1-N2 / 129.1 / 131.0 / X3-C1-N2 / 126.3 / 128.9 / X3-C1-N2 / 126.4 / 129.3
O4-N2-C1 / 109.1 / 111.1 / O4-N2-C1 / 108.0 / 111.3 / O4-N2-C1 / 107.8 / 111.2
H5-X3-C1 / 111.3 / 98.5 / H5-X3-C1 / 106.5 / 95.1 / H5-X3-C1 / 107.2 / 95.8
H6-C1-N2 / 116.9 / 114.3 / H6-C1-N2 / 118.8 / 115.3 / H6-C1-N2 / 119.0 / 116.0
H7-O4-N2 / 101.3 / 101.1 / H7-O4-N2 / 101.7 / 101.6 / H7-O4-N2 / 102.3 / 102.0
Se8-H5-X3 / 169.2 / 161.3 / Se8-H7-O4 / 155.4 / 155.0 / Se8-H6-C1 / 109.0 / 147.8
H9-Se8-H5 / 86.0 / 79.6 / H9-Se8-H7 / 82.7 / 82.5 / H9-Se8-H6 / 95.0 / 86.3
C10-Se8-H9 / 96.0 / 95.6 / C10-Se8-H9 / 95.6 / 95.5 / C10-Se8-H9 / 96.1 / 96.0
H11-C10-Se8 / 106.1 / 106.0 / H11-C10-Se8 / 109.7 / 109.8 / H11-C10-Se8 / 110.7 / 110.4
H12-C10-Se8 / 110.5 / 110.6 / H12-C10-Se8 / 110.3 / 110.3 / H12-C10-Se8 / 111.3 / 111.2
H13-C10-Se8 / 111.1 / 110.4 / H13-C10-Se8 / 106.3 / 106.3 / H13-C10-Se8 / 106.1 / 106.2
O4-N2-C1-X3 / -0.2 / -0.5 / O4-N2-C1-O3 / 0.6 / 0.4 / O4-N2-C1-X3 / -0.1 / 0.0
H5-X3-C1-N2 / -1.0 / -3.0 / H5-X3-C1-N2 / 0.9 / 1.5 / H5-X3-C1-N2 / -0.6 / -3.9
H6-C1-N2-O4 / 179.6 / 179.3 / H6-C1-N2-O4 / 180.6 / 180.4 / H6-C1-N2-O4 / 179.8 / 179.7
H7-O4-N2-C1 / 174.9 / 175.2 / H7-O4-N2-C1 / 186.2 / 183.4 / H7-O4-N2-C1 / 178.7 / 179.5
Se8-H5-X3-C1 / 153.8 / 134.4 / Se8-H7-O4-N2 / -14.5 / -16.5 / Se8-H6-C1-N2 / 176.5 / 159.8
H9-Se8-H5-O4 / 71.3 / -28.2 / H9-Se8-H7-N2 / 39.0 / 37.9 / H9-Se8-H6-X3 / 52.7 / -152.5
C10-Se8-H9-O4 / 203.5 / 306.3 / C10-Se8-H9-N2 / 65.2 / 65.2 / C10-Se8-H9-X3 / 188.6 / 292.8
H11-C10-Se8-H5 / 92.2 / 97.8 / H11-C10-Se8-H7 / 24.6 / 23.7 / H11-C10-Se8-H9 / -61.1 / -60.4
H12-C10-Se8-H5 / 210.6 / 216.4 / H12-C10-Se8-H7 / 147.0 / 146.1 / H12-C10-Se8-H9 / 62.0 / 62.7
H13-C10-Se8-H5 / 333.6 / 339.1 / H13-C10-Se8-H7 / 265.6 / 264.8 / H13-C10-Se8-H9 / 180.6 / 181.2
Table S5: Intramolecular hydrogen bonding parameters in adducts of FHA (TFHA) with methanethiol at MP2/6-31+G* theoretical level.
System / Hydrogen bond distance (r)O4-H5…X3 / Δr* / Hydrogen bond angle
O4-H5…X3 / System / Hydrogen bond distance (r)
X3-H5…O4 / Δr* / Hydrogen bond angle
X3-H5…O4 /
1Z / 2.046
(2.307) / 0.554
(0.743) / 117.8
(124.4) / 2Z / 2.020
(2.191) / 0.580
(0.409) / 111.5
(108.6)
1Z MeSH I / -
(-) / -
(-) / -
(-) / 2Z MeSH I / 2.172
(2.263) / 0.428
(0.337) / 105.4
(106.0)
1Z MeSH II / 2.042
(2.316) / 0.558
(0.734) / 117.8
(124.1) / 2Z MeSH II / 2.004
(2.179) / 0.596
(0.421) / 112.4
(109.1)
1Z MeSH III / 2.028
(2.279) / 0.572
(0.771) / 118.4
(125.3) / 2Z MeSH III / 2.005
(2.193) / 0.595
(0.407) / 112.0
(108.6)
Δr*= rVW-r,
rVW = rO+rH=2.6 Å, rVW = [rS+rH]=3.05 Å
Table S6: Intramolecular hydrogen bonding parameters in adducts of FHA (TFHA) with MeSeH at MP2/6-31+G* theoretical level.
System / Hydrogen bond distancesX3…H5-O4 / Δr* / Hydrogen bond angles
X3…H5-O4 / System / Hydrogen bond distance
X3-H5…O4 / Δr* / Hydrogen bond angle
X3-H5…O4
1Z / 2.046
(2.307) / 0.554
(0.743) / 117.8
(124.4) / 2Z / 2.020
(2.191) / 0.580
(0.409s) / 111.5
(108.6)
1Z MeSeH I / -
- / -
- / -
- / 2Z MeSeH II / 2.001
(2.012) / 0.599
(0.588) / 112.5
(111.7)
1Z MeSeH II / 2.046
(2.322) / 0.554
(0.728) / 117.8
(124.0) / 2Z MeSeH I / 2.186
(2.311) / 0.414
(0.289) / 105.2
(104.4)
1Z MeSeH III / 2.039
(2.277) / 0.561
(0.773) / 118.1
(125.3) / 2Z MeSeH III / 2.012
(2.201) / 0.588
(0.399) / 111.7
(108.2)
Δr*= rVW-r,
rVW = rO+rH=2.6 Å
rVW = [rSe+rH]=3.1 Å
Table S7: Important orbital interactions and second order electron delocalization energies E(2) in kcal/mol in aggregates of FHA (TFHA) with methanethiol at MP2/6-31+G* theoretical level.
Species / nN2 ® s*C1-X3 / nN2 ® π*C1-X3 / nX3 ® s*C1-N2 / nX3 ® π*C1-N2 / nO4 ® s*C1-N2 / nO4 ® π*C1-N2 / nX3 ® s*O4-H5 / nO4 ® s*X3-H51Z / 14.98
(-) / 32.68
(145.34) / 29.25
(15.92) / -
(-) / 4.36
(6.56) / -
(-) / 1.24+5.36
(13.71) / -
(-)
1Z MeSH I / 5.93
(-) / 52.33
(100.39) / 31.34
(19.79) / -
(-) / 6.58
(2.38+5.61) / -
(-) / -
(-) / -
(-)
1Z MeSH II / 24.46
(-) / 25.28
(146.23) / 28.43
(15.72) / -
(-) / 4.45
(6.58) / -
(-) / 1.33+5.26
(1.90+12.78) / -
(-)
1Z MeSH III / 11.63
(-) / 40.75
(156.05) / 28.56
(15.25) / -
(-) / 4.15
(6.25) / -
(-) / 1.31+5.89
(1.87+15.47) / -
(-)
2Z / 13.50
(14.57) / -
(-) / 8.63
(6.47) / 54.42
(39.47) / -
(-) / 13.22
(18.29) / -
(-) / 5.06
(2.61)
2Z MeSH I / 14.29
(14.36) / -
(-) / 6.74
(6.42) / 6.09
(30.36) / 5.14
(-) / 4.23
(12.08) / -
(-) / 3.34
(1.98)
2Z MeSH II / 13.52
(14.70) / -
(-) / 8.09
(6.30) / 46.11
(37.70) / -
(-) / 11.52
(19.12) / -
(-) / 5.78
(2.92)
Table S8: Important orbital interactions and second order electron delocalization energies E(2) in kcal/mol in aggregates of FHA (TFHA) with methaneselenol at MP2/6-31+G* theoretical level.