Effects of Steric Interactions on the Relativistic Spin-Orbit. Tensors of Di-haloethenes
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 SUPPORTING INFORMATION: Effects of Steric Interactions on the Relativistic Spin-Orbit and Paramagnetic Components of the 13 C NMR Shielding Tensors of Di-haloethenes Renan V. Viesser a, Lucas C. Ducati b, Jochen Autschbach c and Cláudio F. Tormena a,* a Chemical Institute, University of Campinas - UNICAMP, P.O. Box: 6154, Campinas, SP, Brazil. b Institute of Chemistry, University of São Paulo, CP 26077, São Paulo, SP, Brazil. c Department of Chemistry, University at Buffalo, State University of New York, Buffalo, New York , United States. S1
2 Comparative Analyses of Basis Function and Inclusion of the Solvent Model between theoretical data of 13 C NMR chemical shifts obtained for cis- and trans-1,2-dihaloethenes. Table 1S. Theoretical 13 C NMR chemical shifts ( theo ) and shielding tensors for each PAS coordinate ( 11, 22 and 33 ) for cis- and trans-1,2-diiodoethenes calculated with different combinations of basis/solvent model. Method theo cis trans a cis trans b cis trans b cis trans b TZ2P TZ2P/COSMO QZ4P QZ4P/COSMO a = cis - trans. b = cis - trans. S2
3 Experimental and theoretical data of 13 C NMR chemical shifts obtained for cis- and trans- 1,2-dihaloethenes with different DFT methods (B3LYP, PBE0 and BP86). Table 2S. The experimental ( exp ) and theoretical ( a,b theo ) 13 C NMR chemical shift, the nuclear shielding tensor (σ totalc ) and the diamagnetic (σ dia ), paramagnetic (σ para ) and spin-orbit (σ so ) components obtained for cis- and trans-1,2-dihaloethenes, calculated at the B3LYP/TZ2P level and using the SO-ZORA Hamiltonian. cis trans σ dia σ para σ SO σ total theo exp σ dia σ para σ SO σ total theo exp F d d Cl Br I a theo = σ TMS - σ total. b The TMS shielding tensor is ppm for respective level of theory. c σ total = σ dia + σ para + σ SO. d Experimental values were taken from ref. 46. S3
4 Table 3S. The experimental ( exp ) and theoretical ( a,b theo ) 13 C NMR chemical shift, the nuclear shielding tensor (σ totalc ) and the diamagnetic (σ dia ), paramagnetic (σ para ) and spin-orbit (σ so ) components obtained for cis- and trans-1,2-dihaloethenes, calculated at the PBE0/TZ2P level and using the SO-ZORA Hamiltonian. cis trans σ dia σ para σ SO σ total theo exp σ dia σ para σ SO σ total theo exp F d d Cl Br I a theo = σ TMS - σ total. b TMS shielding tensor is ppm for respective level of theory. c σ total = σ dia + σ para + σ SO. d Experimental values were taken from ref. 46. S4
5 Table 4S. The experimental ( exp ) and theoretical ( a,b theo ) 13 C NMR chemical shift, the nuclear shielding tensor (σ totalc ) and the diamagnetic (σ dia ), paramagnetic (σ para ) and spin-orbit (σ so ) components obtained for cis- and trans-1,2-dihaloethenes, calculated at the BP86/TZ2P level and using the SO-ZORA Hamiltonian. cis trans σ dia σ para σ SO σ total theo exp σ dia σ para σ SO σ total theo exp F d d Cl Br I a theo = σ TMS - σ total. b TMS shielding tensor is ppm for respective level of theory. c σ total = σ dia + σ para + σ SO. d Experimental values were taken from ref. 46. S5
6 Analyses of the effect of numerical integration based on Voronoi method for the cis- and trans-1,2-diiodoethenes. Figure 1S. Calculated 13 C NMR chemical shifts for cis- and trans-1,2-diiodoethene using the KT2/SO-ZORA level of theory with the TZ2P or QZ4P basis set, with and without the COSMO- RS solvent model. Each bar represents a numerical integration parameter used: 6.0 or 8.0. Geometry optimizations and SCF calculations were performed with the same integration parameter. S6
7 Graphical representations of the 13 C NMR shielding tensor for the cis- and trans-1,2- dihaloethenes (halo = F, Cl and Br). Figure 2S. Graphical representations of 13 C NMR shielding tensor for cis- and transdifluoroethene. The arrows display the signs of the shielding tensor (red for negative terms and green for positive ones), and the surface indicates the magnitude of the shielding for a magnetic field in the direction of the carbon nucleus to a point on the surface via its distance from the carbon (polar plot). S7
8 Figure 3S. Graphical representations of 13 C NMR shielding tensor for cis- and transdichloroethene. The arrows display the signs of the shielding tensor (red for negative terms and green for positive ones), and the surface indicates the magnitude of the shielding for a magnetic field in the direction of the carbon nucleus to a point on the surface via its distance from the carbon (polar plot). Figure 4S. Graphical representations of 13 C NMR shielding tensor for cis- and transdibromoethene. The arrows display the signs of the shielding tensor (red for negative terms and green for positive ones), and the surface indicates the magnitude of the shielding for a magnetic field in the direction of the carbon nucleus to a point on the surface via its distance from the carbon (polar plot). S8
9 Relevant NBO contributions for the 13 C NMR shielding tensor for each PAS orientation for cis- and trans-1,2-dihaloethenes. Table 5S. Relevant NBO contributions (in ppm) for the paramagnetic (σ para ) and spin-orbit (σ SO ) components of the 13 C NMR shielding tensor for each PAS orientation for cis- and trans-1,2-dihaloethenes, calculated at the KT2/TZ2P level and using the SO-ZORA Hamiltonian. X means the halogen directly bonded to 13 C of the shielding tensor calculated and the X is associated with the neighbour carbon atom. NBO C-C π C=C C -H C -X C -H C -X * C-C π * C=C * C -H * C -X cis trans cis trans cis trans cis trans cis trans cis trans cis trans cis trans cis trans cis trans σ F σ para σ σ σ Cl σ para σ σ Br σ para σ S9
10 σ σ σ σ SO σ σ σ σ para σ I σ σ σ SO σ σ S10
11 NLMO contributions of the halogen lone pairs for the 13 C NMR shielding tensor for each PAS orientation for cis- and trans-1,2- dihaloethenes. Table 6S. NLMO contributions (in ppm) of the halogen lone pairs (LP) for the paramagnetic (σ para ) and spin-orbit (σ SO ) components of the 13 C NMR shielding tensor for each PAS orientation for cis- and trans-1,2-dihaloethenes, calculated at the KT2/TZ2P level and using the SO-ZORA Hamiltonian. X means the halogen directly bonded to 13 C of the shielding tensor calculated and the X is associated with the neighbour carbon atom. LP 1 (X ) LP 2 (X ) LP 3 (X ) LP 1 (X ) LP 2 (X ) LP 3 (X ) cis trans cis trans cis trans cis trans cis trans cis trans S11
12 σ F σ para σ σ σ Cl σ para σ σ σ σ para σ Br σ σ σ SO σ σ S12
13 σ σ para σ I σ σ σ SO σ σ S13
14 NBO results for cis- and trans-1,2-dihaloethenes. Table 7S. NBO occupancies a obtained using the scalar ZORA Hamiltonian and the KT2/TZ2P functional for cis- and trans-1,2-dihaloethenes. cis trans NBO F Cl Br I F Cl Br I LP 1 X LP 2 X LP 3 X σ C-X σ * C-X σ C-H σ * C-H σ C-C σ * C-C π C=C π * C=C a) Occupancies are given in units of S14
15 Table 8S. NBO energies a obtained using the scalar ZORA Hamiltonian and the KT2/TZ2P functional for cis- and trans-1,2-dihaloethenes. cis trans NBO F Cl Br I F Cl Br I LP 1 X LP 2 X LP 3 X σ C-X σ * C-X σ C-H σ * C-H σ C-C σ * C-C π C=C π * C=C a) Energies are given in au. S15
16 Energies of frontier MOs for cis- and trans-1,2-diiodoethenes with different C=C-I bond angles. Figure 5S. Energies of frontier MOs for cis- and trans-diiodoethene calculated at the KT2/TZ2P level. It shows the values of energy for cis isomer with different C=C-I bond angles: equilibrium bond angle (127.2º) and bond angles equal to 120º and 140º. S16
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