Computational Studies of Lithium Diisopropylamide Deaggregation. Alexander C. Hoepker and David B. Collum*
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1 omputational Studies of thium Diisopropylamide Deaggregation Alexander. Hoepker and David B. ollum* Department of hemistry and hemical Biology Baker Laboratory, ornell University, Ithaca, ew York Supporting Information Page -- Scheme 1 Summary of computed structures S2 Scheme 2 Potential energy surface S3 Scheme 3 Potential energy surface of tetrasolvates S4 Table 1 artesian coordinates of ground and transition states S5 Table 2 artesian coordinates of disolvated dimers S37 Table 3 artesian coordinates of trisolvated dimers S50 ote Basis Set Superposition Errors S58 References S59 S1
2 Scheme S2
3 Scheme 2 (Scheme 2 in paper) S3
4 Scheme 3 (Scheme 6 in paper) S4
5 Table 1. ptimized geometries at the B3LYP level of theory with 6-31G(d) basis set of disolvated, trisolvated and tetrasolvated LDA aggregates including closed and open dimers as well as monomers at -78 with free energies (Hartrees) and cartesian coordinates (X, Y, Z). Single point MP2 energies are included. ΔG and ΔG (when reported) is the difference in free energy relative to disolvated LDA dimer 1. 1 G = G MP2 = ! !! ! ! ! ! !H !H !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H ! !H !H !H !H !H !H ! !H ! ! ! ! ! !H ! H H S5
6 Table 1 (continued).!!h ! !H !H !H !H ! !!!H H !H !H !H !H !H G = G MP2 = ΔG = 10.2 kcal/mol ΔG MP2 = 1.6 kcal/mol H ! !H ! !H ! !H !H !H !H ! !H ! ! H !H !H !H !H !H ! !H !H ! !H ! !H ! !H ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H !H S6
7 Table 1 (continued).! ! !H !H !H ! !H !H !H H ! ! ! ! !H !H !H !H !H !H !H ! ! ! ! ! H !H !H !H !H !H !H !H G = G MP2 = ΔG = 13.5 kcal/mol ΔG MP2 = 12.2 kcal/mol losed dimer 3 connects directly to closed trisolvated LDA dimer !H ! ! ! !H ! !H ! !H ! !H ! ! ! ! ! !H ! !H S7
8 Table 1 (continued).!h !H !H !H !H !H !H !H ! ! !H !H !H !H !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! ! H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H S8
9 Table 1 (continued). 3* G = G MP2 = ΔG = 13.7 kcal/mol ΔG MP2 = 12.9 kcal/mol losed dimer 3* connects directly to transition structure 10 and 10a. It exhibits an elongated - bond length of 2.68 Å !H ! ! ! !H ! !H ! !H ! !H ! ! ! ! !H !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H !H ! !H !H S9
10 Table 1 (continued).!h !H !H ! ! !H H !H !H ! !H !H !H !H G = G MP2 = ΔG = 12.2 kcal/mol ΔG MP2 = 5.8 kcal/mol H ! H ! !H ! !H !H !H !H !H !H !H ! !H !H ! !H ! !H ! !H ! ! ! ! !H ! !H ! !H ! !H ! !H !H !H !H !H !H !H !H ! !H !H !H !H !H !H S10
11 Table 1 (continued).!h ! ! ! ! ! !!! !H !H !H !H G = G MP2 = ΔG = 23.9 kcal/mol ΔG MP2 = 21.3 kcal/mol ! ! ! ! !H ! !H ! !H ! !H ! !H ! !H !H !H !H !H !H ! !H ! !H ! !H ! H !H !H !H ! !H ! !H ! !H ! !H !H !H ! !H !H ! S11
12 Table 1 (continued).!h !H ! !H !H !H ! !H ! !H !H !H ! !H !H !H ! ! ! !H ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H G = G MP2 = ΔG = 5.5 kcal/mol ΔG MP2 = 6.9 kcal/mol H ! !H ! ! ! !H ! !H ! !H ! ! !H !H !H !H !H S12
13 Table 1 (continued).!h !H ! ! ! ! ! ! !H !H !H !H !H !H !H !H !H !H !H ! !H !H !H ! !H !H !H !H G = G MP2 = ΔG = 10.5 kcal/mol ΔG MP2 = 3.5 kcal/mol H ! H ! !H ! !H !H !H !H ! !H ! ! !H !H !H !H !H !H ! !H !H ! !H ! !H ! !H ! ! S13
14 Table 1 (continued).!!h !H !H ! H !H H H ! ! !H !H !H ! !H !H !H !H ! ! ! ! ! !H !H !H ! ! ! !H !H !H H !H !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! S14
15 Table 1 (continued). 10 G = G MP2 = ΔG = 13.8 kcal/mol ΔG MP2 = 13.1 kcal/mol Transition structure 10 connects to disolvated open dimer 4c H ! ! ! !H ! H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H H ! !H ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H !H ! !H !H !H !H S15
16 Table 1 (continued).!h !H ! ! !H !H !H ! !H !H !H !H * G = G MP2 = ΔG = 14.0 kcal/mol ΔG MP2 = 14.2 kcal/mol 10* is akin to 10 with an activation barrier of 1.1 kcal/mol higher. 10* connects to disolvated open dimer 4b H ! ! ! !H ! !H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H S16
17 Table 1 (continued).! ! ! !H !H !H !H !H H H !H ! ! !H !H !H ! !H !H !H !H ! !H !H ! H ! !H !H !H !H G = G MP2 = ΔG = 17.8 kcal/mol ΔG MP2 = 14.7 kcal/mol !H ! ! ! !H ! !H ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H !H !H S17
18 Table 1 (continued).!h ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! ! !H ! !H !H !H ! !H !H !H ! ! !H !H !H !H ! !H !H !H ! !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H S18
19 Table 1 (ontinued). 12 G = G MP2 = ΔG = 17.8 kcal/mol ΔG MP2 = 10.3 kcal/mol ! !H ! !H ! !H ! ! ! !H ! H ! !H ! !H ! ! !H ! !H ! !H ! !H ! !H !H !H !H !H !H !H !H ! !H ! !H H ! !H ! ! !H ! !H !H !H !H !H !H !H ! !H !H !H !H !H !H ! !H S19
20 Table 1 (ontinued).! !H !H !H ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H G = G MP2 = ΔG = 25.7 kcal/mol ΔG MP2 = 21.2 kcal/mol 13 connects to trisolvated open dimer 5a and ! ! ! !H ! !H ! !H ! !H ! !H ! !H !H !H !H !H !H ! !H ! !H ! !H !H !H !H !H ! !H ! !H ! !H S20
21 Table 1 (ontinued).! !H ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H ! ! ! !H !H !H ! !H ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H G = G MP2 = ΔG = 22.3 kcal/mol ΔG MP2 = 23.0 kcal/mol H ! !H ! ! ! ! ! !H ! !H ! !H S21
22 Table 1 (continued).! !H !H !H !H !H !H !H !H ! ! ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! ! ! !H !H !H !H !H !H !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H S22
23 Table 1 (continued). 15 G = G MP2 = ΔG = 11.5 kcal/mol ΔG MP2 = 8.2 kcal/mol H ! H ! !H ! !H !H !H !H !H !H !H ! !H !H ! !H ! !H ! !H ! ! ! ! !H ! !H ! !H ! !H ! !H !H !H !H !H !H !H !H ! !H !H !H !H !H !H !H ! ! !H ! !H ! !H ! !H ! S23
24 Table 1 (continued). 22 G = G MP2 = ΔG = 10.4 kcal/mol ΔG MP2 = 18.5 kcal/mol H ! !H ! !H ! !H !H !H !H !H !H !H ! !H !H ! !H !H !H !H !H !H ! ! ! !H ! !H ! !H ! !H ! ! S24
25 Table 1 (continued). 16a G = G MP2 = ΔG = 13.6 kcal/mol ΔG MP2 = 6.7 kcal/mol (connects to 17 and 19) ! ! !H ! ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H ! !H ! !H ! !H !H !H ! !H !H ! !H ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H !H !H !H ! ! !H !H ! !H ! !H S25
26 Table 1 (continued).!! !H !H !H !H !H !H !H !H !!! !H !H !H ! !H !H !H b G = G MP2 = ΔG = 14.5 kcal/mol ΔG MP2 = 8.6 kcal/mol (conformer of 16a) ! ! ! H ! ! ! ! H ! ! H ! ! H ! ! ! ! H ! H ! H ! H ! H ! H ! ! H ! ! H ! ! H ! H ! H ! ! H ! H ! ! H ! ! H ! ! S26
27 !Table 1 (continued).! ! ! H ! H ! H ! H ! H ! H ! H ! H ! ! ! ! ! ! H ! H ! H ! H ! H ! H ! H ! H !! H ! H ! H ! ! H ! ! H ! H ! H ! ! H ! H ! H ! H ! ! H ! H ! H ! ! H ! H ! H S27
28 Table 1 (continued). 17 G = G MP2 = ΔG = 14.9 kcal/mol ΔG MP2 = 13.5 kcal/mol (TS optimization with 6-31+G(d) basis set) !H ! ! ! !H ! !H ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H !H !H !H ! ! !H ! !H ! !H ! !H ! ! !H !H !H !H !H !H !H ! !H !H !H !H !H !H !H ! ! ! !H ! ! ! !H ! S28
29 Table 1 (continued).!h !H ! !H !H !H ! ! ! !!!H !H !H !H !H !H !H !H G = G MP2 = ΔG = 19.5 kcal/mol ΔG MP2 = 10.2 kcal/mol (TS optimization with 6-31+G(d) basis set) !H ! !H ! !H ! ! ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H ! !H ! !H ! ! ! ! ! S29
30 Table 1 (continued).! ! ! !H !H !H !H !H !H !H !H ! !H ! !H !H !H ! !H !H !H ! ! ! !H ! !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H !H !H ! !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H S30
31 Table 1 (continued). 19 G = G MP2 = ΔG = 19.5 kcal/mol ΔG MP2 = 6.3 kcal/mol (TS optimization with 6-31+G(d) basis set) ! ! ! H ! ! H ! ! H ! ! ! ! ! ! ! ! H ! H ! ! H ! H ! H ! H ! H ! H ! H ! ! H ! H ! H ! H ! H ! H ! ! ! ! H ! ! ! ! H ! ! H ! H ! H ! H ! ! H ! H ! H ! H ! H ! H ! H ! H ! H ! ! H ! H ! ! H ! ! H ! ! ! ! H S31
32 Table 1 (continued).! ! H ! H ! H ! H ! H ! H ! H ! H ! ! H ! ! H ! H ! H H ! H ! ! ! ! ! ! H ! H ! H ! H ! H ! H ! H ! H a G = G MP2 = ΔG = 18.8 kcal/mol ΔG MP2 = 4.4 kcal/mol (connects to 18) !H ! !H ! !H ! ! ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H ! S32
33 Table 1 (continued).!h !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! !H ! !H !H !H ! !H !H !H ! ! ! !H ! !H !H !H ! !!!!! ! ! ! !H !H !H !H !H !H !H !H !H ! !H !H !H ! !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H S33
34 Table 1 (continued). 20b G = G MP2 = ΔG = 19.1 kcal/mol ΔG MP2 = 3.5 kcal/mol (connects to 19 and 21) ! ! ! ! ! ! ! ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H ! !H !H !H ! ! !H !H !H ! !H !H ! !H !H !H !H ! !H !H ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H ! !H !H !H S34
35 Table 1 (continued).!h !H ! ! ! ! ! !H !H !H !H !H !H !H !H !H !H !H ! ! ! ! !H !H !H !H !H !H !H !H G = G MP2 = ΔG = 31.6 kcal/mol ΔG MP2 = 21.7 kcal/mol ! ! ! ! ! ! ! ! ! H ! ! ! ! H ! ! H ! H ! H ! H ! ! H ! H ! H ! H ! H ! H S35
36 Table 1 (continued).! H ! H ! H ! ! H ! ! H ! H ! H ! ! H ! H ! H ! H ! ! H ! H ! H ! ! H ! H ! H ! ! ! ! ! ! H ! H ! H ! H ! H ! H ! H ! H ! H ! ! H ! H ! H ! ! H ! H ! H ! ! ! ! ! ! H ! H ! H ! H ! H ! H ! H ! H ! ! ! ! ! H ! H ! H ! H ! H ! H ! H ! H S36
37 Table 2. ptimized geometries of disolvated LDA open dimers at the B3LYP level of theory with a 6-31G(d) basis set at -78 with free energies (Hartrees) and cartesian coordinates (X, Y, Z). Single point MP2 energies are included. A representative image is shown in Table 2a. The geometries of the open dimers are categorized most conveniently by two pseudo-dihedral angles ω and ω as shown in Table 2b. ω is defined by a dihedral angle spanning atoms --- and ω is defined by a dihedral angle spanning atoms ---. Although the direction of the arrow is irrelevant for the measure of the dihedral angle, it indicates the sign of the angle (clockwise = minus, counter-clockwise = plus). The caption below the energy values indicates the connectivity of transition states and ground states. Structure 4i and 4j represent the meso stereoisomer in contrast to the homochiral form. a) b) ω ω S37
38 Table 2 (continued). ω c = a G = G MP2 = ΔG = 8.8 kcal/mol ΔG MP2 = 11.5 kcal/mol 4a 11 ω o = !H ! !H ! ! ! !H ! !H ! !H ! ! ! !H !H ! !H !H !H !H !H !H !H ! !H !H !H !H !H !H ! ! ! !H ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H !H ! !H ! !H ! ! S38
39 Table 2 (continued).!h ! !H !H !H !H ω c = b G = G MP2 = ΔG = 9.4 kcal/mol ΔG MP2 = 12.3 kcal/mol 10* 4b ω o = H ! ! ! !H ! !H ! !H ! !H ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H S39
40 Table 2 (continued).!h !H !H !H !H ! !H !H ! !H !H !H ! !H !H !H !H ω c = c G = G MP2 = ΔG = 11.5 kcal/mol ΔG MP2 = 14.2 kcal/mol 10 4c ω o = H ! ! ! !H ! H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H S40
41 Table 2 (continued).! ! ! ! !H !H !H !H !H !H !H !H ! ! !H !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H ω c = d G = G MP2 = ΔG = 10.3 kcal/mol ΔG MP2 = 12.9 kcal/mol ω o = H ! ! ! H ! !H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H S41
42 Table 2 (continued).!h !H !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! !H !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H ω c = 63.1 ω o = e G = G MP2 = ΔG = 9.9 kcal/mol ΔG MP2 = 12.2 kcal/mol !H ! ! ! !H ! !H ! !H ! !H ! ! S42
43 Table 2 (continued).! ! ! !H !H !H !H !H !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! H !H ! !H !H !H ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H H !H S43
44 Table 2 (continued). ω c = 63.3 ω o = f G = G MP2 = ΔG = 9.5 kcal/mol ΔG MP2 = 11.6 kcal/mol !H ! ! !H ! !H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H !H ! !H !H !H !H !H !H !H ! S44
45 Table 2 (continued).! ! !H !H !H !H !H !H ω c = ω o = g G = G MP2 = ΔG = 8.9 kcal/mol ΔG MP2 = 12.3 kcal/mol H ! ! ! !H !! H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H ! !H ! ! ! !H !H !H !H !H !H !H S45
46 Table 2 (continued).!h !H !H !H !H ! ! !H !H ! !H !H !H ! !H !H !H !H ω c = h G = G MP2 = ΔG = 9.9 kcal/mol ΔG MP2 = 13.2 kcal/mol ω o = H ! ! ! !H ! !H ! !H ! H ! ! ! ! ! !H ! !H !H !H !H ! !H !H !H !H !H !H !H !H !H ! !H ! ! !H ! !H S46
47 Table 2 (continued).! ! ! !H !H !H !H !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H ω c = 10.7 ω o = i G = G MP2 = ΔG = 9.3 kcal/mol ΔG MP2 = 12.0 kcal/mol (example of heterochiral form) !H ! ! ! !H ! !H ! !H ! !H ! ! ! ! ! !H ! !H !H !H !H ! !H !H S47
48 Table 2 (continued).!h !H !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! !H !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H ω c = 35.0 ω o = 7.1 4j G = G MP2 = ΔG = 9.5 kcal/mol ΔG MP2 = 12.3 kcal/mol (example of heterochiral form) H ! ! !H ! !H ! !H ! !H S48
49 Table 2 (continued).! ! ! ! !H !H !H !H !H !H !H !H ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! !H !H ! ! !H !H !H ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! !H !H !H ! !H !H !H !H S49
50 Table 3. ptimized geometries of trisolvated LDA open dimers at the B3LYP level of theory with 6-31G(d) basis set at -78 with free energies (Hartrees) and cartesian coordinates (X, Y, Z). Single point MP2 energies are included. A representative image is shown below. Dihedral angles ω and ω are included as described in Table 2. The connectivity of transition states and ground states is indicated beneath the energy values. omments on geometry are included where deemed appropriate. S50
51 Table 3 (continued). ω c = 46.9 ω o = a G = G MP2 = ΔG = 18.1 kcal/mol ΔG MP2 = 13.3 kcal/mol 11 5a ! ! ! ! ! ! ! !H !H !H !H !H !H !H !H ! ! ! ! !H ! !H !H !H ! !H !H !H ! !H !H !H !H !H !H !H !H !H ! ! ! ! !H !H !H !H !H !H !H !H ! !H ! !H !H !H ! !H !H S51
52 Table 3 (continued).! !H !H !H ! !H !H !H ! ! ! !H !H ! !H !H !H ! !H !H !H ω c = 61.8 ω o = b G = G MP2 = ΔG = 12.2 kcal/mol ΔG MP2 = 5.5 kcal/mol 5b 14 (geometry akin to 4) ! ! ! ! ! ! ! !H !H !H !H !H !H !H !H ! !H !H !H !H !H !H !H !H ! ! ! ! ! !H !H !H !H S52
53 Table 3 (continued).! !H !H !H ! !H !H !H !H ! !H ! H !H ! !H !H !H !H ! ! ! ! ! ! ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H ! ! !H !H !H ! !H !H !H !H ω c = 75.3 ω o = c G = G MP2 = ΔG = 13.7 kcal/mol ΔG MP2 = 6.8 kcal/mol 12 5c (geometry akin to 4) ! ! ! ! H !H !H S53
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