Pythagoras - Conclusions and future work 5.1 Conclusions

Preface

Chapter 5: Conclusions and future work 5.1 Conclusions

C.3: Pythagoras

𝜃𝜃𝐶𝐶𝐶𝐶1 = sin( (𝑓𝑓1)² 𝑃𝑃5𝐶𝐶𝐶𝐶1)

𝜃𝜃𝐶𝐶𝐶𝐶2 = sin( (𝑒𝑒2)² 𝑃𝑃5𝐶𝐶𝐶𝐶6) 𝜃𝜃𝐶𝐶 = sin( (𝑑𝑑1)²

𝑃𝑃5𝐶𝐶 )

Appendix D

Table D.1: Solid-G input file (.XYZ) for complex A1 step 1 Cl1

C2 Ru3 P4 P5 Cl6 F7 F8 H9 F10 F11 F12 F13 H14

1.31930 2.50454 0.88855 1.22387 0.50437 -0.81103 2.58290 1.15065 2.84968 0.19219 1.00351 1.18381 -0.97176 3.16630

2.82065 -0.34732 0.54889 0.38691 0.92858 -1.12210 0.91533 -1.00799 -0.56377 1.20005 2.27703 -0.09218 0.90597 -0.70086

0.74800 1.51256 1.15897 -1.12641 3.41568 1.16000 -1.73713 -1.87101 2.52854 -2.00330 4.07146 4.42796 3.97121 0.71224

Table D.2: Solid-G output file (.OUT) for complex A1 step 1 +---+

| Program Solid-G. Ver 0.25, August 27, 2004. |

| The Molecular Structure Laboratory |

| Chemistry Department, University of Wisconsin-Madison |

|---|

| Structure from CH2_PF3step1.xyz on 9/5/2014 3:23:22 PM | +---+

Table 1. Complex composition, atomic coordinates and radii --- Atom L X Y Z Cov vdW R(Morse) --- Ru3 0 0.0000 -0.0000 -0.0000 1.500 1.891 1.531 C2 1* 1.6160 -0.8962 0.3536 0.670 1.825 1.539 H9 1 1.9612 -1.1127 1.3695 0.371 1.675 1.000

Cl1 2* 0.4308 2.2718 -0.4110 0.750 1.900 1.600 P4 3* 0.3354 -0.1620 -2.2854 0.850 2.124 1.801 F7 3 1.6944 0.3664 -2.8961 0.610 1.621 1.413 F8 3 0.2622 -1.5569 -3.0300 0.610 1.621 1.413 F10 3 -0.6963 0.6511 -3.1623 0.610 1.621 1.413 P5 4* -0.3841 0.3797 2.2567 0.850 2.124 1.801 F11 4 0.1150 1.7281 2.9125 0.610 1.621 1.413 F12 4 0.2953 -0.6411 3.2690 0.610 1.621 1.413 F13 4 -1.8603 0.3571 2.8122 0.610 1.621 1.413 Cl6 5* -1.6995 -1.6710 0.0010 0.750 1.900 1.600 --- Legend:

L - ligand #, atoms connected to Ru3 are marked with a *, X,Y,Z, - Cartesian coordinates,

Cov - covalent radius, vdW, - van der Waals radius,

R(Morse) - Morse radius, at R(E(Morse)=0)

--- Table 2. Ligand Composition and Coordination

--- Ligand | H | Atoms | Formula | Ru3-L | Coordinated atoms --- 1 | 1 | 3 | H2C1 | 1.881 | C2

2 | 1 | 1 | Cl1 | 2.349 | Cl1 3 | 1 | 4 | F3P1 | 2.316 | P4 4 | 1 | 4 | F3P1 | 2.320 | P5 5 | 1 | 1 | Cl1 | 2.383 | Cl6

--- Legend:

Ligand - ligand number, H - ligand hapticity,

Atoms - number of atoms in the ligand,

Ru3-L - distance between Ru3 and the geometrical center of the shape formed by the coordinated atoms,

CA - list of atoms coordinated to Ru3.

--- Table 3. Coordinated Atom Data

--- C2 | 1.8814 | 2.67 | 109.77

Cl1 | 2.3485 | 1.68 | 85.89 P4 | 2.3156 | 2.33 | 102.12 P5 | 2.3204 | 2.32 | 101.82 Cl6 | 2.3834 | 1.63 | 84.34

--- Table 4. Ligand Angle Calculations

--- 1 | 2.67 | 21.25 | 109.79

2 | 1.68 | 13.41 | 85.91 3 | 2.34 | 18.60 | 102.19 4 | 2.32 | 18.48 | 101.84 5 | 1.63 | 12.95 | 84.36

--- SUM(G(L)) | 10.64 | 84.68 |

G(complex) | 10.16 | 80.83 | G(gamma) | 0.48 | 3.85 |

--- G(Ru3 ) | 10.16 | 80.83 | C2 Cl1 P4 P5 Cl6

--- S(Ru3 ) | 9.95 | 79.20 | C2 Cl1 P4 P5 Cl6

--- Legend:

Ligand - Ligand #,

G(L) - The percentage of the sphere shielded by the ligand, ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller than

Tolman's cone angle since this program does not assume free rotation about the M-L axis.

SUM(G(L)) - The sum of all individual ligand G(L) values,

G(complex) - The G value for the complex, all ligands treated as one, G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(Ru3 ) - The percentage of Ru3 's surface shielded by the ligated atoms only, S(Ru3 ) - The percentage of Ru3 's surface "in contact" with the ligated atoms.

--- Table 5. Unfavorable Close Contacts Between Atoms

--- No Unfavorable Interligand Interactions Found.

--- Table 6. Normalization to M-L=2.28 Angstrems

--- 1 | 1.65 | 13.10 | 84.88

2 | 1.81 | 14.39 | 89.18 3 | 2.43 | 19.35 | 104.38 4 | 2.43 | 19.34 | 104.36 5 | 1.80 | 14.36 | 89.08

--- Legend:

Ligand - Ligand #,

Omega(L) - Solid Angle of the Ligand normalized to M-L=2.28 A,

G2.28(L) - The normalized percentage of the sphere shielded by the ligand,

ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller than Tolman's cone angle since this program does not assume free rotation about the M-L axis.

+---+

| Output written to CH2_PF3step1.out. |

| Computation Time: 2.33 seconds. Completed on 9/5/2014 3:23:25 PM |

+---+

Table D.3: Solid-G output file for complex A1 step 7

+--- --+

| Program Solid-G. Ver 0.25, August 27, 2004.

| The Molecular Structure Laboratory

| Chemistry Department, University of Wisconsin-Madison

|--- - |

| Structure from CH2_PF3step7.xyz on 9/7/2014 6:30:32 PM | +--- --+

Table 1. Complex composition, atomic coordinates and radii --- Atom L X Y Z Cov vdW R(Morse) --- Ru3 0 0.0000 0.0000 -0.0000 1.500 1.891 1.531 C2 1* 1.6114 -0.8840 0.3331 0.670 1.825 1.539 H9 1 1.9686 -1.2100 1.3157 0.371 1.675 1.000 H14 1 2.2520 -1.1109 -0.5277 0.371 1.675 1.000 Cl1 2* 0.5786 2.1821 -0.3011 0.750 1.900 1.600

P5 3* -0.3897 0.2933 2.2530 0.850 2.124 1.801 F11 3 0.1215 1.6146 2.8940 0.610 1.621 1.413 F12 3 0.2497 -0.7844 3.1833 0.610 1.621 1.413 F13 3 -1.8813 0.2696 2.6894 0.610 1.621 1.413 Cl6 4* -1.5313 -1.6935 -0.0453 0.750 1.900 1.600 --- Non-Ligands

--- P4 -1 0.31410 -0.28840 -2.84330 0.850 2.124 1.801 F7 -1 1.70700 0.16560 -3.41670 0.610 1.621 1.413 F8 -1 0.18430 -1.72920 -3.45530 0.610 1.621 1.413 F10 -1 -0.68170 0.52950 -3.73720 0.610 1.621 1.413 --- Legend:

L - ligand #, atoms connected to Ru3 are marked with a *, X,Y,Z, - Cartesian coordinates,

Cov - covalent radius, vdW, - van der Waals radius,

R(Morse) - Morse radius, at R(E(Morse)=0)

--- Table 2. Ligand Composition and Coordination

--- Ligand | H | Atoms | Formula | Ru3-L | Coordinated atoms --- 1 | 1 | 3 | H2C1 | 1.868 | C2

2 | 1 | 1 | Cl1 | 2.277 | Cl1 3 | 1 | 4 | F3P1 | 2.305 | P5 4 | 1 | 1 | Cl1 | 2.284 | Cl6

--- Legend:

Ligand - ligand number, H - ligand hapticity,

Atoms - number of atoms in the ligand,

Ru3-L - distance between Ru3 and the geometrical center of the

shape formed by the coordinated atoms, CA - list of atoms coordinated to Ru3.

--- Table 3. Coordinated Atom Data

--- C2 | 1.8679 | 2.72 | 110.96

Cl1 | 2.2775 | 1.81 | 89.26 P5 | 2.3052 | 2.36 | 102.76 Cl6 | 2.2836 | 1.80 | 88.96

--- Table 4. Ligand Angle Calculations

--- 1 | 2.72 | 21.66 | 110.96

2 | 1.81 | 14.40 | 89.22 3 | 2.36 | 18.79 | 102.75 4 | 1.80 | 14.32 | 88.93

--- SUM(G(L)) | 8.69 | 69.17 |

G(complex) | 8.44 | 67.17 | G(gamma) | 0.25 | 2.00 |

--- G(Ru3 ) | 8.44 | 67.17 | C2 Cl1 P5 Cl6

--- S(Ru3 ) | 8.23 | 65.50 | C2 Cl1 P5 Cl6

--- Legend:

Ligand - Ligand #,

G(L) - The percentage of the sphere shielded by the ligand, ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller than

Tolman's cone angle since this program does not assume free rotation about the M-L axis.

SUM(G(L)) - The sum of all individual ligand G(L) values,

G(complex) - The G value for the complex, all ligands treated as one, G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(Ru3 ) - The percentage of Ru3 's surface shielded by the ligated atoms only, S(Ru3 ) - The percentage of Ru3 's surface "in contact" with the ligated atoms.

--- Table 5. Unfavorable Close Contacts Between Atoms

--- No Unfavorable Interligand Interactions Found.

--- Table 6. Normalization to M-L=2.28 Angstrems

--- 1 | 1.65 | 13.13 | 84.98

2 | 1.81 | 14.37 | 89.10 3 | 2.43 | 19.34 | 104.36 4 | 1.81 | 14.37 | 89.10

--- Legend:

Ligand - Ligand #,

Omega(L) - Solid Angle of the Ligand normalized to M-L=2.28 A,

G2.28(L) - The normalized percentage of the sphere shielded by the ligand,

ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller

than Tolman's cone angle since this program does not assume free rotation about the M-L axis.

+---+

| Output written to CH2_PF3step7.out. |

| Computation Time: 1.86 seconds. Completed on 9/7/2014 6:30:34 PM |

+---+

Table D.4: Solid-G output file for dissociating ligand in complex A1 step 1

+---+

| Program Solid-G. Ver 0.25, August 27, 2004. |

| The Molecular Structure Laboratory |

| Chemistry Department, University of Wisconsin-Madison |

|---|

| Structure from CH2_PF3step1diss.xyz on 3/19/2016 11:03:27 PM | +---+

Table 1. Complex composition, atomic coordinates and radii --- Atom L X Y Z Cov vdW R(Morse) --- P1 0 0.0000 -0.0000 0.0000 0.850 2.124 1.801 F2 1* 1.3590 0.5284 -0.6107 0.610 1.621 1.413 F3 2* -0.0732 -1.3949 -0.7446 0.610 1.621 1.413 F4 3* -1.0317 0.8131 -0.8769 0.610 1.621 1.413 --- Legend:

L - ligand #, atoms connected to P1 are marked with a *, X,Y,Z, - Cartesian coordinates,

Cov - covalent radius, vdW, - van der Waals radius,

R(Morse) - Morse radius, at R(E(Morse)=0)

--- Table 2. Ligand Composition and Coordination

--- Ligand | H | Atoms | Formula | P1-L | Coordinated atoms --- 1 | 1 | 1 | F1 | 1.581 | F2

2 | 1 | 1 | F1 | 1.583 | F3 3 | 1 | 1 | F1 | 1.579 | F4

---

Ligand - ligand number, H - ligand hapticity,

Atoms - number of atoms in the ligand,

P1-L - distance between P1 and the geometrical center of the shape formed by the coordinated atoms,

CA - list of atoms coordinated to P1.

--- Table 3. Coordinated Atom Data

--- F2 | 1.5808 | 3.47 | 126.72

F3 | 1.5829 | 3.45 | 126.42 F4 | 1.5794 | 3.48 | 126.93

--- Table 4. Ligand Angle Calculations

--- 1 | 3.47 | 27.59 | 126.75

2 | 3.46 | 27.50 | 126.52 3 | 3.48 | 27.65 | 126.91

--- SUM(G(L)) | 10.40 | 82.75 |

G(complex) | 8.86 | 70.54 | G(gamma) | 1.53 | 12.21 |

--- G(P1 ) | 8.86 | 70.54 | F2 F3 F4

--- S(P1 ) | 6.45 | 51.33 | F2 F3 F4

--- Legend:

Ligand - Ligand #,

Omega(L) - Solid Angle of the Ligand,

G(L) - The percentage of the sphere shielded by the ligand, ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller than Tolman's cone angle since this program does not assume

free rotation about the M-L axis.

SUM(G(L)) - The sum of all individual ligand G(L) values,

G(complex) - The G value for the complex, all ligands treated as one, G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(P1 ) - The percentage of P1 's surface shielded by the ligated atoms only, S(P1 ) - The percentage of P1 's surface "in contact" with the ligated atoms.

--- Table 5. Unfavorable Close Contacts Between Atoms

--- No Unfavorable Interligand Interactions Found.

--- Table 6. Normalization to M-L=2.28 Angstrems

--- 1 | 1.35 | 10.75 | 76.55

2 | 1.35 | 10.77 | 76.62 3 | 1.35 | 10.77 | 76.63

--- Legend:

Ligand - Ligand #,

Omega(L) - Solid Angle of the Ligand normalized to M-L=2.28 A, G2.28(L) - The normalized percentage of the sphere shielded by the ligand, ECA - Cone angle corresponding to the Omega(L) and not

Tolman's cone angle for the ligand. The ECA is always smaller than Tolman's cone angle since this program does not assume free rotation about the M-L axis.

+---+

| Output written to CH2_PF3step1diss.out. |

| Computation Time: 1.39 seconds. Completed on 3/19/2016 11:03:28 PM | +---+

Table D.5: SambVca input file (.XYZ) for complex A1 step 1 4

This is my file

P 1.22387 0.38691 -1.12641 F 2.58290 0.91533 -1.73713 F 1.15065 -1.00799 -1.87101 F 0.19219 1.20005 -2.00330

Figure D.6: SambVca menu

Table D.7: SambVca output file for complex A1 step 1

--- | |

| S A M B V C A | | |

| Buried Volume in Salerno | | |

| http://www.molnac.unisa.it/OM-tools/SambVca | | |

| L. Cavallo et al. email: [email protected] | | |

--- Molecule from input :

This is my file

Number of atoms : 4 Atom that is coordinated : 1 Atoms that define the axis : 3 ID of these atoms : 2 3 4 Radius of sphere (Angs) : 3.500 Distance from sphere (Angs) : 2.100 Mesh step (Angs) : 0.050 H atoms omitted in the V_bur calculation

Cartesian coordinates from input :

P -1.22387 0.38691 -1.12641 F -2.58290 0.91533 -1.73713 F -1.15065 -1.00799 -1.87101 F -0.19219 1.20005 -2.00330 Atoms and radius in the parameter file H 1.10

C2 1.70 C3 1.70 C 1.70 N2 1.55 N3 1.55 N 1.55 O 1.52 F 1.47 Si 2.10 P 1.80 S 1.80 Cl 1.75 As 1.85 Br 1.85 I 1.98

Coordinates scaled to put the metal at the origin

P -0.23748 -0.04984 -2.08593 F -1.59651 0.47858 -2.69665 F -0.16426 -1.44474 -2.83053 F 0.79420 0.76330 -2.96282 XX 0.00000 0.00000 0.00000 Results : Volumes in Angs^3

N of voxels examined : 1436277 Volume of voxel : 0.125E-03 V Free V Buried V Total V Exact 149.437 30.098 179.535 179.594 %V_Free %V_Bur % Tot/Ex 83.236 16.764 99.967

The %V_Bur of your molecule is: 16.8

Appendix E

Table E.1: Solid-G results for dissociating ligand in A1 complex A1 complex

ligand angle calculation

Step SUM(G(L)) G(complex) G(gamma) G(P4) S(RU) ECA F

ECA F

% % % % %

1 82.75 70.54 12.21 70.54 51.33 126.75 126.52 126.91 2 86.69 73.55 12.85 73.55 51.75 129.55 129.74 130.14 3 86.17 73.54 12.62 73.54 51.70 129.36 129.58 129.94 4 85.98 73.49 12.48 73.49 51.73 129.24 129.40 129.76 5 85.52 73.19 12.33 73.19 51.66 128.74 129.05 129.45 6 85.14 72.97 12.18 72.97 51.58 128.41 128.76 129.11

8 84.14 72.22 11.92 72.22 51.48 127.54 127.88 128.31 9 83.92 72.05 11.84 72.05 51.46 127341 127.68 128.09 10 83.49 71.66 11.83 71.66 51.41 127.03 127.37 127.68 11 83.02 71.41 11.62 71.41 51.35 126.64 126.94 127.29 12 82.76 71.23 11.53 71.23 51.30 126.45 126.72 127.03 13 82.43 71.03 11.40 71.03 51.31 126.18 126.46 126.72 14 82.27 70.86 11.41 70.86 51.29 126.07 126.28 126.60 15 82.12 70.76 11.35 70.76 51.25 125.93 126.15 126.47 16 82.04 70.67 11.38 70.67 51.24 125.84 126.12 126.40 17 81.92 70.60 11.32 70.60 51.20 125.71 126.08 126.27 18 81.85 70.55 11.30 70.55 51.19 125.66 126.01 126.21 19 81.81 70.53 11.28 70.53 51.17 125.62 125.97 126.17 20 81.76 70.48 11.27 70.48 51.17 125.59 125.92 126.12 21 81.73 70.46 11.28 70.46 51.15 125.59 125.89 126.10 22 81.60 70.41 11.20 70.41 51.14 125.55 125.75 125.94 23 81.60 70.37 11.23 70.37 51.17 125.55 125.74 125.93 24 81.59 70.39 11.19 70.39 51.17 125.52 125.74 125.93 25 81.58 70.40 11.18 70.40 51.14 125.52 125372 125.94 ECA = Tolman cone angle calculated from Solid angle)

SUM(G(L)) - The sum of all individual ligand G(L) values

G(complex) - The G value for the complex, all ligands treated as one,

G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(P4 ) - The percentage of P4 's surface shielded by the ligated atoms only, S(P4 ) - The percentage of P4 's surface "in contact" with the ligated atoms.

Table E.2: Solid-G results for dissociating ligand in A2 complex A2 complex

ligand angle calculation

Step SUM(G(L)) G(complex) G(gamma) G(P4) S(RU) ECA Cl

ECA Cl

% % % % %

1 56.45 56.42 0.03 56.42 50.80 102.52 102.69 103.22 2 58.40 58.39 0.01 58.39 51.76 104.58 104.72 104.88 3 58.43 58.43 0.00 58.43 51.75 104.61 104.69 104.91 4 58.28 58.28 -0.00 58.28 51.66 104.42 104.58 104.82 5 58.04 58.04 0.00 58.04 51.58 104.19 104.29 104.64 6 57.84 57.84 0.00 57.84 51.23 103.97 104.15 104.43 7 57.63 57.63 -0.00 57.63 51.40 103.78 103.94 104.22

8 57.50 57.50 0 57.50 51.36 103.61 103.79 104.12

9 57.23 57.23 0 57.23 51.24 103.38 103.51 103.88

10 57.07 57.07 0 57.07 51.15 103.23 103.36 103.70

11 56.97 56.97 0 56.97 51.08 103.12 103.27 103.59

12 56.91 56.91 0 56.91 51.06 103.07 103.26 103.52

13 56.81 56.81 0 56.81 51.02 102.99 103.14 103.40

14 56.73 56.73 0 56.73 50.99 102.88 103.08 103.35

15 56.66 56.66 0 56.66 50.95 102.83 103.02 103.26

16 56.61 56.61 0 56.61 50.93 102.80 102.95 103.22

17 56.57 56.57 0 56.57 50.92 102.77 102.89 103.18

18 56.54 56.54 0 56.54 50.90 102.75 102.86 103.13

19 56.50 56.50 0 56.50 50.87 102.73 102.81 103.10

20 56.44 56.44 0 56.44 50.86 102.70 102.73 103.03

21 56.42 56.42 0 56.42 50.85 102.67 102.73 102.99

22 56.40 56.40 0 56.40 50.85 102.65 102.73 102.97

23 56.38 56.38 0 56.38 50.85 102.65 102.69 102.96

24 56.37 56.37 0 56.37 50.84 102.65 102.67 102.94

25 56.37 56.37 0 56.37 50.81 102.65 102.66 106.96

ECA = Tolman cone angle calculated from Solid angle) SUM(G(L)) - The sum of all individual ligand G(L) values

G(complex) - The G value for the complex, all ligands treated as one,

G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(P4 ) - The percentage of P4 's surface shielded by the ligated atoms only, S(P4 ) - The percentage of P4 's surface "in contact" with the ligated atoms.

Table E.3: Solid-G results for dissociating ligand in A3 complex A3 complex

ligand angle calculation

Step SUM(G(L)) G(complex) G(gamma) G(P4) S(RU) ECA Br

ECA Br

% % % % %

1 65.07 63.21 1.86 63.21 59.36 110.34 111.12 111.61 2 66.90 65.18 1.72 65.18 60.52 112.60 112.47 113.07 3 66.99 65.31 1.67 65.31 60.62 112.68 112.66 113.06 4 66.82 65.24 1.58 65.24 60.55 112.48 112.45 112.99 5 66.59 65.04 1.55 65.04 60.46 112.30 112.23 112.75 6 66.37 65.87 1.50 64.87 60.33 112.08 112.05 112.57 7 66.16 64.68 1.47 64.68 60.20 111.88 111.85 112.36 8 65.89 64.46 1.44 64.46 60.09 111.68 111.59 112.09

10 64.51 64.13 1.38 64.13 59.91 111.31 111.23 111.76 11 65.47 64.10 1.37 64.10 59.88 111.29 111.19 111.71 12 65.36 64.01 1.35 64.01 59.82 111.21 111.10 111.59 13 65.28 63.94 1.34 63.94 59.78 111.16 111.02 111.49 14 65.18 63.86 1.32 63.86 59.74 111.06 110.94 111.38 15 65.09 63.78 1.31 63.78 59.67 110.95 110.89 111.30 16 65.02 63.71 1.30 63.71 59.63 110.87 110.86 111.20 17 64.89 63.57 1.32 63.57 59.59 110.81 110.66 111.11 18 64.90 63.63 1.26 63.63 59.60 110.76 110.74 111.11 19 64.87 63.60 1.27 63.60 59.57 110.73 110.70 111.10 20 64.80 63.50 1.30 63.50 59.53 110.68 110.62 111.04 21 64.76 63.47 1.29 63.47 59.50 110.64 110.60 110.96 22 64.75 63.48 1.27 63.48 59.50 110.64 110.60 110.96 23 64.74 63.48 1.26 63.48 59.48 110.64 110.62 110.92 24 64.75 63.50 1.25 63.50 59.47 110.64 110.65 110.90 25 64.75 63.49 1.25 63.49 59.46 110.66 110.64 110.88 ECA = Tolman cone angle calculated from Solid angle)

SUM(G(L)) - The sum of all individual ligand G(L) values

G(complex) - The G value for the complex, all ligands treated as one,

G(gamma) - The percentage of the sphere shielded by more than one ligand.

G(P4 ) - The percentage of P4 's surface shielded by the ligated atoms only, S(P4 ) - The percentage of P4 's surface "in contact" with the ligated atoms.

Table E.4: Solid-G results for dissociating ligand in A4 complex A4 complex

ligand angle calculation

Step SUM(G(L)) G(complex) G(gamma) G(P4) S(RU) ECA I

ECA I

% % % % %

1 55.91 55.91 0 55.91 54.97 102.17 101.99 102.73

2 56.89 56.89 0 56.89 55.73 103.08 103.07 103.65

3 56.90 56.90 0 56.90 55.75 103.06 103.09 103.65

4 56.86 56.86 0 56.86 55.69 102.96 103.16 103.59

5 56.70 56.70 0 56.70 55.56 102.84 103.00 103.38

6 56.55 56.55 0 56.55 55.41 102.70 102.87 103.20

7 56.42 56.42 0 56.42 55.35 102.59 102.70 103.12

8 56.37 56.37 0 56.37 55.32 102.56 102.65 103.06

9 56.27 56.27 0 56.27 55.27 102.49 102.53 102.95

Dalam dokumen Defining and calculating steric strain in the first step of the dissociative alkene metathesis mechanism using Grubbs 1-type catalysts (Halaman 181-200)