Electronic supplementary information (ESI) for. Completing a family: LiCN 3 H 4, the lightest alkali metal guanidinate
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1 Electronic supplementary information (ESI) for Completing a family: LiCN 3 H 4, the lightest alkali metal guanidinate Peter Klaus Sawinski, a Volker L. Deringer a and Richard Dronskowski a,b, * a Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, Aachen, Germany, and b Jülich Aachen Research Alliance (JARA-HPC), RWTH Aachen University, Aachen, Germany. *Corresponding author. drons@hal9000.ac.rwth-aachen.de S1
2 Table S1. Optimized hydrogen atom positions in the LiCN 3 H 4 structure, obtained from plane-wave DFT computations with all other structural parameters fixed to the experimental values; see discussion in the Article. All atoms on Wyckoff site 4e. It is evident that the hydrogen atoms positions alone do not depend much on whether the D2 dispersion correction is switched on or off, as noted in our previous study (ref 28 in the Article): for positioning the H atoms alone, the covalent N H bond plays the key role. (Supplement to Table 2 in the Article.) PBE, no dispersion correction PBE+D2 dispersion correction atom x y z x y z H H H H Figure S1. Fragment from the LiCN 3 H 4 crystal structure with computationally optimized H positions, outlining two types of putative (amino) N H (imino) N hydrogen bonds. Optimized distances are given at the PBE+D2 level; XRD results are given in italics for comparison. The visible elongation of one of the covalent (amino) N H bond compared to the other is indicative of hydrogen-bonding interaction. Note that the shortest H (imino) N contacts are formed with N2 as acceptor, in both cases. S2
3 Table S2. Energetic data at the CCSD(T)/aug-cc-pVTZ level for the MP2-relaxed PES scan of the LiCN 3 H 4 gas-phase entity. (Supplement to Figure 3b in the Article.) d(li C) (Å) E (CCSD(T), absolute) E (rel. to Li + and CN 3 H 4 ) a relative absolute (Hartree) (kj/mol) a Relative to: E(Li +, HF) = Ha; no post-hf correction is applied since the Li 1s orbital was kept frozen in all computations. E(CN 3 H 4, CCSD(T)) = Ha (C s symmetry), with the isolated guanidinate anion in the same conformation as in the LiCN 3 H 4 monomer. S3
4 Table S3. Same as Table S2, but using plane-wave based density-functional theory at the PBE+D2 level and (25 Å) 3 supercells (as supplement to Figure 3b in the Article). E (PW-DFT, PBE+D2, absolute) E (rel. to Li + and CN 3 H 4 ) a d(li C) (Å) (ev) (kj/mol) a Relative to: E(Li +, PW-DFT) = ev; E(CN 3 H 4, PW-DFT) = ev. The latter values have been obtained by switching on image charge corrections in VASP (IDIPOL = 4) with both the molecule and the dipole (DIPOL tag) centered at (0.5, 0.5, 0.5). Note that for the computation of sublimation energies (Table 4 in the Article), a different, more stable anion structure was used (namely, that conformation found in the RbCN3H4 structure): for the latter, E = ev at the same level. For an energetic ranking and discussion of different guanidinate anion monomers, see ref 4 in the Article. S4
5 Figure S2. Course of magnetization in the simulation box (difference between up and down spin populations) during the PES scan of the LiCH 3 H 4 monomer. For small Li C distances, the magnetization is zero indicating an Li + ion. Between a distance of 3.5 and 4.0 Å, the magnetization increases abruptly. This is exactly the Li C separation at which the DFT and CCSD(T) results begin to differ significantly (see Figure 3b in the Article). In turn, we conjecture that the DFT description is suitable for the nearequilibrium region (d < 3.5 Å). S5
6 Listing S1. Output of a frequency computation for the LiCN 3 H 4 monomer in conformation as shown in Figure 3a in the Article, in Gaussian 09 archival format. The username has been replaced by USERNAME and relevant parts have been highlighted in boldface. 1\1\RECHENZENTRUM RWTH AACHEN-LINUXGHIBC13\Freq\RMP2-FC\Aug-CC-pVTZ\C1 H4Li1N3\USERNAME\30-Jan-2013\0\\# freq mp2/aug-cc-pvtz guess=tcheck ge om=allcheck maxdisk=32gw\\title Card Required\\0,1\C, , , \N, , , \N, , , \H, , , \H, , , \N, , , \H, , , \H, , , \Li, , , \\Version=AM64L-G09RevA.02\State=1-A\HF= \MP2= \RMSD=2.541e-10\RMSF=9.563e-05\ZeroPoint= \Thermal= \Dipole= , , \DipoleDeriv= , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , \Polar= , , , , , \PG=C01 [X(C 1H4Li1N3)]\NImag=0\\ , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,-0 S6
7 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , S7
8 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , ,0., , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , \\ , , , , , , , , , , , , , , , , S8
9 Listing S2. Computed structure of the LiCN 3 H 4 gas-phase monomer (VASP output format; at the PBE+D2 level). <comment line> Li C N H Direct S9
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