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1 Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Supplementary Information Effect of Methyl Groups in a Pyrimidine-based Flexible Ligand on the Formation of Silver(I) Coordination Networks Fabio Marchetti, Riccardo Pettinari, Corrado di Nicola, Claudio Pettinari, Anup Paul, Alessandra Crispini, Eugenia Giorno, Sonia Stoia, Francesco Lelj, and Mario Amati Table of Sections Tests on different computational methods.. pag. 2 Table S1. pag. 2 Table S2. pag. 2 Table S3. pag. 2 Atomic Charges of L and L Me Hydrogen atoms.. pag. 2 Table S4. pag. 2 Energy curves at the B97D3 level... pag. 3 Figure S1.. pag. 3 Cartesian coordinates (angstrom) of Couples A-G discussed in the paper. pag. 3 Selected bond length (Å) and angles ( ) of 1 and 2 complexes. pag. 10 1
2 Tests on different computational methods. The computational method used in this work and presented in the main paper (M06-based DFT computations detailed in Computational Method ) was undergone to some tests to confirm the likelihood of the obtained results. Some relevant results reported in the paper were newly computed by using different methods. A first test was performed on the interaction energies between couples of molecules (Figures 5 and 6 and Table 3). Couples A-G full interaction energies were computed by using the same basis set and pseudopotential of Table 3 but the B97D3 xc functional was used in place of M06. Table S1. Computed interaction energies (kcal/mol) of selected couples of molecules shown in Figures 5 and 6. Computations performed at the B97D3 level if theory (see Computational Details ). Differently to Table 3, only the full interaction energy was computed. [(L)AgNO3]2 a BSSE Corrected Not Corrected Couple A Full Couple B Full Couple C Full Couple D Full Couple E Full Couple F Full Couple G Full a A. Mizar, C. Pettinari, F. Marchetti, I. Timokhin and A. Crispini, Inorg. Chem. Commun., 2012, 24, Table S1 reports these results. The observed trend of the interaction energies is in line with the M06 results. The B97D3 values are invariably more stabilizing than the M06 ones, but all the conclusions described in the text (which was based on trends rather than absolute values) are confirmed by the B97D3 results. Table S2. Computed energies (kcal/mol) of the Steps 1-3 for the 1b minimum and transition structure shown in Figure 4. The cc-pvtz basis set is centered on all the atoms apart from Ag. Reported in parenthesis are the energy gaps between the transition and minima structures. Preparation energy (Step 1) Interactions among ligands (Step 2) Ag-ligands interaction (Step 3) 1b Minimum Structure Total Energy TS Structure (+0.58) (-2.40) (+8.63) (+6.81) A second test was performed about the dependence of our results from the used basis set. Steps 1-3 (Table 2) energies was newly computed using the more complete cc-pvtz basis set in place of the 6-31G(d), which was used for the results in the paper. Table S2 collects our results for 1b (Figure 4 for a graphical description of the minimum and TS structures). Single point computations were performed on the same structures optimized for the Table 2 values. A comparison between Table S2 and Table 2 (for 1b) allows concluding that no significant changes can be attributed to the use of a smaller basis set centered on the ligands in spite of their importance in determining the preferred arrangement of the inner coordination sphere. The larger aug-cc-pvtz basis set was further applied for computing Steps 1 and 2 energies. Table S3 collects also these values. Table S3. Computed energies (kcal/mol) of the Steps 1-2 for the 1b minimum and transition structure shown in Figure 4. The aug-cc-pvtz basis set is centered on all the atoms. Reported in parenthesis are the energy gaps between the transition and minima structures. Preparation energy (Step 1) Interactions among ligands (Step 2) 1b Minimum Structure TS Structure (+0.61) (-2.35) Atomic Charges of L and L Me Hydrogen atoms. DFT computations were performed on L and L Me experimental structures with the aim to compute the atomic charges of the hydrogen atoms. The same computational method detailed in Computational Methods and used throughout the main paper was applied. The ligands structures were extracted from the [(L)AgNO 3] 2 and 1 crystals, respectively. Table S4. Hydrogen atomic charges (rages for each type oh H atoms) computed for L and L Me. Mulliken s and NPA (Natural Population Analysis) charges are reported. The values in parenthesis were obtained after structure optimization of the C-H bond distances (and freezing the remaining parameters). Hydrogen Atoms Phenyl Hydrogens Ph-CH2-S Pyrimidine Hydrogens (ortho to N) Pyrimidine Hydrogens (meta to N) L Table S4 lists the Mulliken s and NPA charges (Natural Charges, atomic charges obtained from the NBObased Natural Population Analysis, g09 key: population = npa). As the experimental C-H distances 2 L Me Mulliken NPA Mulliken NPA 0.12 (0.15) ( ) ( ) (0.15) 0.14 (0.14) ( ) ( ) ( ) ( ) ( ) 0.14 (0.14) ( ) (0.13) 0.15 ( )
3 were arbitrary chosen, the same charges were also computed after C-H bond distances optimization, in which all the other parameters were frozen (such charges are in parenthesis). From the Ph-CH 2-S entry, the most protic hydrogen atoms (intended as the H atoms of higher charge) are the ones of the methylene group linked to the phenyl group and the S atom. This finding is common to both L and L Me. In L, the pyrimidine hydrogen atoms in ortho to the N heteroatoms are computed as relatively protic in comparison to the meta ones. Energy curves at the B97D3 level. The energy curves of Figure 4 were computed with the B97D3 xc functional. The basis set and pseudopotential used for M06 computations (see Computational Methods for details) were applied also in these computations. Figure S1 shows the obtained results. Figure S1. Molecular energy as a function of the relative position of the two pyrimidine rings measured by the dihedral defined by the S-N-N-S atoms showed in the left structure) and (see Computational Details for a more extended description) in the case of the model complexes Dc (top) and 1b (bottom). The shown structures correspond to the minimum energy and transition structures associated to the respective energy curves. In comparison to Figure 4 in the paper, Dc (top part of the figure) shows a very similar energy curve. This fact confirms the energy preference for a minimum structure suitable to dinuclear complexes, as obtained from M06 computations. 1b shows a more different curve (bottom) in comparison to Figure 3 (bottom) in which a smaller barrier around 0 degrees is obtained. However, the general characteristics are preserved, like the absolute minimum around 90 degrees and an energy barrier which hinders the obtainment of torsion angles around 0 degrees, hence hindering dinuclear complexes as described by M06 computations. Cartesian coordinates (angstrom) of Couples A-G discussed in the paper. Couple A Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N
4 N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Couple B Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N
5 N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Couple C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N
6 N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Couple D Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N
7 N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Ag S S S O O O N N N N N N N C H C C H C C H C C H H C C H C H C H C H H C C H C H C H C H H C H C H C H C Couple E Ag N C N C C H H H C H C C H H H N O N O O C C H H H C H C C H H H N C S C H H C C H C H C H C H C H S C H H C C H H C C H C H C H H C H C C H C H C H C H C C H H S C N C C H H H C C C H H H N S C N C C C N C H H H H C H H H H Couple F 7
8 Ag S S S N N N N N N N O O O C C H C C C H H H C H H H C H H C C H C C H C C H C H H C C C H C C H H H C H H H C H H C C C C H C H H H C H H H N S S S N N N N N C C H C C C H H H C H H H C H H C C H C C H C C H C H H C C C H C C H H H C H H H C H H C C C C H C H H H C H H H S S S N N N N N N C C H C C C H H H C H H H C H H C C H C C H C C H C H H C C C H C C H H H C H H H C H H C C C C H C H H H C H H H Couple G Ag O N O O N C C H H H
9 C H C C H H H N C S C H H C C H C H C H C H C C H H S C N C C H H H C H C C H H H N N C C H H H C H C C H H H N C S C H H C C H C H C H C H C H Ag O N O O N C C H H H C H C C H H H N C S C H H C C H C H C H C H C H N C C H H H C H C C H H H N C S C H H C C H C C H C H C H C H H S C N C C H C N C H H H C H H H
10 Table S5. Selected bond length (Å) and angles ( ) of 1 and 5 complexes. 1 5 Ag-N(1) 2.261(3) 2.206(5) Ag-N(3) 2.250(3) 2.239(5) Ag-O(1) 2.506(3) 2.318(14) N(3)-Ag-N(1) (10) 153.1(2) N(3)-Ag-O(1) (13) 92.0(4) N(1)-Ag-O(1) 96.50(12) 114.3(4) 10
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