The Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals. Steric and Electronic Effects 1
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1 Supporting Information: The Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals. Steric and Electronic Effects 1 Darko Dolenc* and Božo Plesničar University of Ljubljana, Faculty of Chemistry and Chemical Technology Aškerčeva 5, SI-1000 Ljubljana, Slovenia darko.dolenc@fkkt.uni-lj.si Contents Coordinates and total energies of ortho- and para-substituted iodobenzenes extracted from Gaussian output files Coordinates and total energies of transition states extracted from Gaussian and Jaguar output files pages S2-S19 pages S20-S24 X-Ray crystallographic data on compounds 6 and 15 pages S25-S30 S1
2 Computed geometries and energies of substituted iodobenzenes, B3LYP/6-31G(d,p), Lanl2mb HF= Zero-point correction= Sum of electronic and zero-point Energies= para S2
3 HF = Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S3
4 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S4
5 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S5
6 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S6
7 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S7
8 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para HF= Zero-point correction= S8
9 Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S9
10 HF= Zero-point correction= Sum of electronic and zero-point Energies= a HF= Zero-point correction= Sum of electronic and zero-point Energies= a para S10
11 HF= Zero-point correction= Sum of electronic and zero-point Energies= para S11
12 HF= Zero-point correction= Sum of electronic and zero-point Energies= S12
13 HF= Zero-point correction= Sum of electronic and zero-point Energies= para S13
14 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= Zero-point correction= Sum of electronic and zero-point Energies= para S14
15 HF= Zero-point correction= Sum of electronic and zero-point Energies= HF= para S15
16 HF= S16
17 HF= Zero-point correction= Sum of electronic and zero-point Energies= para HF= Zero-point correction= (Hartree/Particle) Sum of electronic and zero-point Energies= a S17
18 HF= Zero-point correction= Sum of electronic and zero-point Energies= a para HF= Zero-point correction= Sum of electronic and zero-point Energies= S18
19 Iodocyclohexane B3LYP/6-31G(d,p) HF= Zero-point correction= Sum of electronic and zero-point Energies= Cyclohexyl radical B3LYP/6-31G(d,p) HF= Zero-point correction= Sum of electronic and zero-point Energies= S19
20 Transition states Computed geometries, energies and atomic charges H I H B3LYP/6-311G**, LanL2MB HF= Natural Population Atom No Charge Core Valence Rydberg Total -- H H I ================================================== * Total * Me I H B3LYP/6-311G(d,p), Lanl2MB S20
21 HF= Natural Population Atom No Charge Core Valence Rydberg Total -- C I H H H H ================================================= * Total * Ph I H B3LYP/6-311G(d,p), Lanl2mb HF= Natural Population Natural Atom No Charge Core Valence Rydberg Total -- H I H H S21
22 H H H C C C C C C ====================================================== * Total * Ph I Me MPW1K/LACV3P** final geometry: angstroms atom x y z H H C I H H H H H C C C C C C H Summary of Natural Population Analysis: Natural Population Natural Natural Spin Atom No Charge Core Valence Rydberg Total Density H H C I H H S22
23 H H H C C C C C C H ============================================================ * Total * Methyl radical MPW1K/LACV3P** final geometry: angstroms atom x y z H H C H Total energy (A+L) The zero point energy (ZPE): kcal/mol Total internal energy, Utot (SCFE + ZPE + U): hartrees Iodomethane MPW1K/LACV3P** final geometry: angstroms atom x y z H H C I H Total energy (A+L) The zero point energy (ZPE): kcal/mol Total internal energy, Utot (SCFE + ZPE + U): hartrees Phenyl radical MPW1K/LACV3P** final geometry: angstroms atom x y z H H H H H C C C C C C Total energy (A+L) The zero point energy (ZPE): kcal/mol Total internal energy, Utot (SCFE + ZPE + U): hartrees S23
24 Iodobenzene MPW1K/LACV3P** final geometry: angstroms atom x y z I H H H H H C C C C C C Total energy (A+L) The zero point energy (ZPE): kcal/mol Total internal energy, Utot (SCFE + ZPE + U): hartrees S24
25 X-ray Crystallography Data for compounds 6 and 15 were collected on a Nonius Kappa CCD diffractometer. SHELXL-97 was employed for the structure solution and refinement [G. M. Sheldrick, SHELXS-97 and SHELXL-97, Programs for Crystal Structure Solution and Refinement, University of Gőttingen, 1997]. The crystallographic data are given in Table 1. Exhaustive lists of bond lengths and angles are given in Tables 2 and 3. Both compounds crystallize with two molecules in the asymmetric unit. The differences between the pair are very small in both cases. Table 1. Crystallographic data for compounds 6 and 15. Empirical formula Formula mass Crystal system Space group T [K] a [Å] b [Å] c [Å] α [ ] β [ ] γ [ ] V [Å 3 ] Z λ [Å] µ [mm 1 ] Collected reflections Unique reflections, R int Observed reflections R1 [I > 2σ(I)] wr2 [all data] 6 15 C 7 H 7 IO 3 S C 10 H 7 F 6 IO triclinic monoclinic P ī P 2 1 /c 150(2) 150(2) (1) (2) (2) (2) (2) (3) (6) (6) (7) (7) (3) (7) , , S25
26 Fig. 1 An ORTEP drawing of 6 with displacement ellipsoids drawn at the 30% probability level. Hydrogen atoms are shown as arbitrarily sized spheres. Relevant angles I(1) C(11) C(12) and S(1) C(12) C(11) are (21) and (22), respectively. The values of the corresponding angles for the other molecule belonging to the asymmetric unit are (21) and (22). Table 2. Selected bond lengths (Å) and angles ( ) for 6. [a] I(1) C(11) 2.104(3) I(2) C(21) 2.097(3) S(1) O(11) 1.575(2) S(2) O(21) 1.571(2) S(1) O(12) 1.420(2) S(2) O(22) 1.431(2) S(1) O(13) 1.428(3) S(2) O(23) 1.427(2) S(1) C(12) 1.772(3) S(2) C(22) 1.768(3) O(11) C(17) 1.455(4) O(21) C(27) 1.459(4) C(11) C(12) 1.391(4) C(21) C(22) 1.406(4) C(11) C(16) 1.393(4) C(21) C(26) 1.394(4) C(12) C(13) 1.396(4) C(22) C(23) 1.393(4) C(13) C(14) 1.391(4) C(23) C(24) 1.388(4) C(14) C(15) 1.369(5) C(24) C(25) 1.389(5) C(15) C(16) 1.386(5) C(25) C(26) 1.387(5) I(1) C(11) C(12) (21) I(2) C(21) C(22) (21) S(1) C(12) C(11) (22) S(2) C(22) C(21) (22) C(11) C(12) S(1) O(11) 57.56(27) C(21) C(22) S(2) O(21) 63.03(26) C(11) C(12) S(1) O(12) 53.42(30) C(21) C(22) S(2) O(23) 49.09(28) I(1) O(11) (23) I(2) O(21) (21) I(1) O(12) (27) I(2) O(23) (23) [a] The asymmetric unit of 6 contains two symmetry independent molecules. Atoms of both are labelled following the same scheme. The first number in the atom label, either 1 or 2, denotes a molecule of which the particular atom is part of. Selected computed bond lengths (Å) and angles ( ) for 6 (B3LYP/6-31G**) I(1) C(11) C(11) C(12) S(1) O(11) I(1) C(11) C(12) S(1) O(12) S(1) C(12) C(11) S26
27 S(1) O(13) C(11) C(12) S(1) O(11) 69.3 S(1) C(12) S27
28 Fig. 2 An ORTEP drawing of 15 with displacement ellipsoids drawn at the 30% probability level. Hydrogen atoms are shown as arbitrarily sized spheres. Relevant angles I(1) C(11) C(12) and C(18) C(12) C(11) are (21) and (26), respectively. The values of the corresponding angles for the other molecule belonging to the asymmetric unit are (22) and (27). Table 3. Selected bond lengths (Å) and angles ( ) for 15. [a] I(1) C(11) 2.117(3) I(2) C(21) 2.120(3) O(1) C(18) 1.396(4) O(2) C(28) 1.411(4) C(11) C(12) 1.403(4) C(21) C(22) 1.405(4) C(11) C(16) 1.385(4) C(21) C(26) 1.394(4) C(12) C(13) 1.397(4) C(22) C(23) 1.401(4) C(12) C(18) 1.539(4) C(22) C(28) 1.539(4) C(13) C(14) 1.385(4) C(23) C(24) 1.387(5) C(14) C(15) 1.386(5) C(24) C(25) 1.388(5) C(14) C(17) 1.513(4) C(24) C(27) 1.506(5) C(15) C(16) 1.378(5) C(25) C(26) 1.375(5) C(18) C(19) 1.550(4) C(28) C(29) 1.550(6) C(18) C(110) 1.536(5) C(28) C(210) 1.572(5) C(19) F(11) 1.331(4) C(29) F(21) 1.331(5) C(19) F(12) 1.333(4) C(29) F(22) 1.329(5) C(19) F(13) 1.345(4) C(29) F(23) 1.341(5) C(110) F(14) 1.337(4) C(210) F(24) 1.340(5) C(110) F(15) 1.338(4) C(210) F(25) 1.336(4) C(110) F(16) 1.330(4) C(210) F(26) 1.306(6) I(1) C(11) C(12) (21) I(2) C(21) C(22) (22) C(18) C(12) C(11) (26) C(28) C(22) C(21) (27) O(1) C(18) C(12) C(11) 27.77(40) O(2) C(28) C(22) C(21) 34.43(46) C(110) C(18) C(12) C(11) 92.31(34) C(29) C(28) C(22) C(21) 87.31(38) I(1) O(1) (23) I(2) O(2) (24) I(1) F(16) (23) I(2) F(22) (26) I(1) C(110) (36) I(2) C(29) (40) S28
29 [a] The asymmetric unit of 15 contains two symmetry independent molecules. Atoms of both are labelled following the same scheme. The first number in the atom label, either 1 or 2, denotes a molecule of which the particular atom is part of. S29
30 Selected computed bond lengths (Å) and angles ( ) for 15 (B3LYP/6-31G**) I(1) C(11) C(19) F O(1) C(18) I(1) C(11) C(12) C(11) C(12) C(18) C(12) C( C(12) C(18) O(1) C(18) C(12) C(11) 23.2 S30
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