Spin crossover complexes [Fe(NH 2 trz) 3 ](X) 2.nH 2 O investigated by means of Raman scattering and DFT calculations.
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1 Supplementary information of Spin crossover complexes [Fe(NH 2 trz) 3 ](X) 2.nH 2 O investigated by means of Raman scattering and DFT calculations. Yeny A. Tobon 1,3, Lara Kabalan 2, Sébastien Bonhommeau 1, Nathalie Daro 2, Arnaud Grosjean 2, Philippe Guionneau 2, Samir Matar 2, Jean-François Létard 2, François Guillaume 1 1 Université Bordeaux 1, CNRS UMR 5255, ISM, Talence Cedex, France 2 CNRS UPR 9048, Université Bordeaux 1, ICMCB, Pessac, France 3 1, CN. C 9 V u cq C x, France
2 Figure S1.B3LYP/6-31+G* molecular model for 4-NH 2-1,2,4-triazole (NH 2 trz). Table S1. Wavenumbers (cm -1 ) and assignments of the Raman bands of the NH 2 trz molecule calculated with the B3LYP/6-31+G* method. The potential energy distribution (PED) was calculated using the freeware GAR2PED (Martin, J.M.L, Van Alsenoy, C., GAR2PED, A Program to obtain a Potential Energy Distribution from a Gaussian archive record, University of Antwerp, Belgium (2007)). Mode B3LYP/6-31+G* Assignment (PED) a NH 2 (93%) CN-NH 2 (87%) C-N-NH 2 (84%) rg (86%) N-NH 2 (45%), rg (30%) rg (95%) CH (82%) CH (75%) NH 2 (77%) rg (82%) N-N (89%)
3 rg (39%), C-NNH 2 (37%), H-C-N (16%) C-N (33%), rg (25%), H-C-N (84%) NH 2 (98%) C-NNH 2 (43%), C-N (26%) C-N (50%), C-NNH 2 (43%) C-N (78%) C-N (31%), H-C-N (27%), C-NNH 2 (24%) NH 2 (90%) C-H (98%) C-H (98%) N-H (100%) N-H (100%) a Meaning of symbols:, stretching;, deformation or in-plane bending;, out-of-plane bending;, wagging;, torsion;, rocking; rg, ring Figure S2: comparison of the powder X-ray diffraction patterns of [Fe(NH 2 - trz) 3 ](NO 3 ) 2.2H 2 O (red line, derived from the single-crystal pattern) and [Fe(NH 2 - trz) 3 ](NO 3 ) 2.H 2 O (blue line, experimental pattern).
4 Figure S3. B3LYP/LANL2DZ/6-31+G* molecular model for the polymeric ionic Fe(NH 2 - trz) 3 2+ complex, in the LS state, containing three Fe atoms and six NH 2 -trz ligands
5 Table S2. Cartesian coordinates of the optimized structure for the polymeric ionic Fe(NH 2 - trz) 3 2+ complex, in the LS state, containing three Fe atoms and six NH 2 -trz ligands at the B3LYP/LanL2DZ/6-31+G* level of approximation Atom X Y Z Fe Fe N N N C H C H N N N C H C H N N N C H C H Fe N N N C H
6 Atom X Y Z C H N N N C H C H N N N C H C H N H H N H H N H H N H H N H H N H H
7 Table S3. Calculated bond lengths [Å] and angles [ ] for the polymeric ionic Fe(NH 2 -trz) 3 2+ complex, in the LS state, containing three Fe atoms and six NH 2 -trz ligands at the B3LYP/LanL2DZ/6-31+G* level of approximation r1 r(1,4) r2 r(1,11) r3 r(1,18) r4 r(1,26) r5 r(1,33) r6 r(1,40) r7 r(2,5) r8 r(2,12) r9 r(2,19) r10 r(3,6) r11 r(3,8) r12 r(3,52) r13 r(4,5) r14 r(4,8) r15 r(5,6) r16 r(6,7) r17 r(8,9) r18 r(10,13) r19 r(10,15) r20 r(10,55) r21 r(11,12) r22 r(11,15) r23 r(12,13) r24 r(13,14) r25 r(15,16) r26 r(17,20) r27 r(17,22) r28 r(17,58) r29 r(18,19)
8 r30 r(18,22) r31 r(19,20) r32 r(20,21) r33 r(22,23) r34 r(24,27) r35 r(24,34) r36 r(24,41) r37 r(25,28) r38 r(25,30) r39 r(25,46) r40 r(26,27) r41 r(26,30) r42 r(27,28) r43 r(28,29) r44 r(30,31) r45 r(32,35) r46 r(32,37) r47 r(32,49) r48 r(33,34) r49 r(33,37) r50 r(34,35) r51 r(35,36) r52 r(37,38) r53 r(39,42) r54 r(39,44) r55 r(39,61) r56 r(40,41) r57 r(40,44) r58 r(41,42) r59 r(42,43) r60 r(44,45) r61 r(46,47) r62 r(46,48)
9 r63 r(49,50) r64 r(49,51) r65 r(52,53) r66 r(52,54) r67 r(55,56) r68 r(55,57) r69 r(58,59) r70 r(58,60) r71 r(61,62) r72 r(61,63)
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13 r: Distances; : Angle; :Dihedral angle
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