Supporting Information to: Theoretical analysis of the solvent effects on the magnetic exchange coupling in bis-nitroxides
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1 Supporting Information to: Theoretical analysis of the solvent effects on the magnetic exchange coupling in bis-nitroxides Esther Coulaud, Denis Hagebaum-Reigner, Didier Siri, Paul Tordo and Nicolas Ferré Aix-Marseille Université Marseille, France 1 Structures The following coordinates are given in Å. 2IN-W0 C C C N H H C C O N C C H H N C N O H H
2 2IN-W1a C C C N H H C C O N C C H H N C N O H H O H H IN-W1b C C C N H H C C O N C C H H N C N O H H O H H
3 2IN-W1c C C C N H H C C O N C C H H N C N O H H O H H IN-W1d C C C N H H C C O N C C H H N C N O H H O H H
4 2IN-W2a N C C N C C C C N C C N O O O H H H H H H H H O H H IN-W2b C C C N H H C C O N C C H H N C N O H H O H H O H H
5 2IN-W2c C C C N H H C C O N C C H H N C N O H H O H H O H H IN-W2d C C C N H H C C O N C C H H N C N O H H O H H O H H
6 2IN-W2e C C C N H H C C O N C C H H N C N O H H O H H O H H IN-W2f C C C N H H C C O N C C H H N C N O H H O H H O H H
7 2 Basis set and integration grid sizes Electronic density integration. Several integration grids are available in ORCA: grid0: product grid grid1: Lebedev 50 (not recommended) grid2: Lebedev 110 points (default for SCF iterations) grid3: Lebedev 194 points (more accurate) grid4: Lebedev 302 points (default for FinalGrid) grid5: Lebedev 434 points (large) grid6: Lebedev 590 points (larger) grid7: Lebedev 770 points (very large) Table 1: Effect of the grid size on the magnetic coupling constant J (in cm 1 ) for various implicit solvents. 2IN model Solvent grid1 grid4 grid7 vacuum hexane W0 acetone acetonitrile dmso water vacuum hexane W1a acetone acetonitrile dmso water vacuum hexane W2a acetone acetonitrile dmso water ε(hexane) = 2,ε(acetone) = 20,ε(acetonitrile) = 37,ε(dmso) = 47,ε(water) = 80. Enlarging the size of the DFT electronic density integration grid alters very slightly the magnetic exchange value. Using the standard grid4 gives J values in perfect agreement with larger ones. 7
8 Basis set. The effect of the basis set size (from double-ζ to triple-ζ including diffuse and polarization functions) on the J solvent shift has been studied. Table 2: Influence of the basis set size on the magnetic coupling constant J (in cm 1 ) for various implicit solvents. 2IN model Solvent 6-31G 6-31G(d,p) 6-311G(d,p) 6-311G(2d,2p) G(2d,2p) vacuum hexane W0 acetone acetonitrile dmso water vacuum hexane W1a acetone acetonitrile dmso water vacuum hexane W2a acetone acetonitrile dmso water ε(hexane) = 2,ε(acetone) = 20,ε(acetonitrile) = 37,ε(dmso) = 47,ε(water) = 80. The J shifts due to the solvent (implicit or explicit) are almost identical whatever the chosen basis set, with the exception of the largest basis set that includes diffuse functions on non-hydrogen atomic centers. Despite the COSMO outlying charge correction, special care must be taken when electrons are free to flow outside the molecular cavity. 3 PBE0 versus B3LYP The effect of the choice of a DFT functional is checked by comparison of J values obtained with B3LYP and PBE0 functionals. As expected, the absolute values largely depend on the functional. However the solvent contribution is almost independant of the choice of the functional. Table 3: Magnetic coupling constant J B3LY P and J PBE0 (in cm 1 ); proportions % B3LYP and % PBE0 in implicit solvents. Solvent J B3LY P J PBE0 % B3LYP % PBE0 Vacuum Hexane Acetone Acetonitrile Dmso Water ε(hexane) = 2,ε(acetone) = 20,ε(acetonitrile) = 37,ε(dmso) = 47,ε(water) = 80. 8
9 4 Geometry optimizations The dependence of the J values with the geometry of 2IN in different solvents is analyzed. As expected from a completely conjugated system, 2IN geometry remains almost the same, justifying our choice to keep the gas phase one. Table 4: Magnetic coupling constant J (in cm 1 ); overlap S ab between the magnetic orbitals; square of the singly occupied molecular orbital (SOMO) energy splitting in the triplet state (in ev 2 ) for various implicit solvents with geometry optimizations. without optimization with optimization 2IN model Solvent J S ab (ε 1 ε 2 ) 2 J S ab (ε 1 ε 2 ) 2 vacuum hexane W0 acetone acetonitrile dmso water vacuum hexane W1a acetone acetonitrile dmso water vacuum hexane W2a acetone acetonitrile dmso water ε(hexane) = 2,ε(acetone) = 20,ε(acetonitrile) = 37,ε(dmso) = 47,ε(water) = 80. 9
10 5 Mulliken spin population analysis Table 5: Mulliken spin population analysis on water molecules for 2IN-cis-W1 (in e ) Atom W1a W1b W1c W1d H O H Table 6: Mulliken spin population analysis on water molecules for 2IN-cis-W1 frozen (in e ) Atom W1a* W1b* W1c* W1d* H O H Table 7: Mülliken spin population analysis for W1 (in e ). W1a W1b W1c W1d Atom Vacuum Water Vacuum Water Vacuum Water Vacuum Water O N C C C C N O Table 8: Mülliken spin population analysis for W2 (in e ). W2a W2b W2c W2d W2e W2f Atom Vacuum Water Vacuum Water Vacuum Water Vacuum Water Vacuum Water Vacuum O N C C C C N O
11 Table 9: Mulliken population analysis for 2IN-W0 system ; proportions %. atoms vacuum cosmo % 0C C C N C C O N C C N C N O ε(water) =
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User s manual Version 3.3 February 2016-04-01 S. umbel, ism2, Aix-Marseille University France For ulis 3.3 Native english teachers (or students): if you like the program but not the manual, send me corrections