Pyramidal Fe(CO) 5. P. Aiswaryalakshmi, Devendra Mani and E. Arunan* Department of Inorganic and Physical Chemistry, Indian Institute of Science,
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1 Fe as Hydrogen/Halogen Bond Acceptor in Square Pyramidal Fe(CO) 5 Supporting Information P. Aiswaryalakshmi, Devendra Mani and E. Arunan* Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore INDIA *Corresponding author. arunan@ipc.iisc.ernet.in; phone: ; fax:
2 Table S1: Optimized Fe-H Bond Distances (Å) and XHFe Bond Angles ( ) in Fe(CO) 5 HX Complexes (X=F,Cl, Br) B3LYP / G** B3LYP /Aug-cc-pVDZ B3LYP /Aug-cc-pVTZ Complex R Fe-H XHFe R Fe-H XHFe R Fe-H XHFe Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr Table S2: Change in H-X Distance (Å) and Shift in H-X Stretching Frequency (cm -1 ) for Fe(CO) 5 HX Complexes 2
3 B3LYP/ G** B3LYP/Aug-cc-pVDZ B3LYP/Aug-cc-pVTZ Complex r ν r ν r ν Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr * * * * In this complex, H-Br stretching couples with two of the C=O stretching modes. 3
4 Table S3: Interaction Energy ( E), BSSE corrected Interaction Energy ( E BSSE ), Zero Point corrected Interaction energy with ( E ZPE(BSSE) ) and without BSSE correction ( E ZPE ), in kcal mol -1 ) Fe(CO) 5 HF Complex B3LYP/ G** B3LYP/Aug-cc-pVDZ B3LYP/Aug-cc-pVTZ E E BSSE E ZPE E ZPE(BSSE) Fe(CO) 5 HCl Complex B3LYP/ G** B3LYP/Aug-cc-pVDZ B3LYP/Aug-cc-pVTZ E E BSSE E ZPE E ZPE(BSSE)
5 Fe(CO) 5 HBr Complex B3LYP/ G** B3LYP/Aug-cc-pVDZ B3LYP/Aug-cc-pVTZ E E BSSE E ZPE E ZPE(BSSE) Table S4 a) Electron density, ρ (a.u) and Laplacian of electron density, L (a.u) at H-bond critical point of Fe(CO) 5 HX Complexes (X=F, Cl,Br) B3LYP/ G** B3LYP/Aug-cc-pVDZ B3LYP/Aug-cc-pVTZ Complex ρ L ρ L ρ L Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr
6 b) Penetration: Bonded (r b ) and Nonbonded (r ) Radii (in Angstroms) of Acceptor (Fe) and Donor (H) Atoms and Penetration, r, Defined as the Sum of the Differences in Bonded and Nonbonded Radii of Fe and H at B3LYP level Fe(CO) 5 HF Basis set r Fe r b Fe r Fe -r b Fe r H r b H r H -r b H r G** Aug-cc-pVDZ Aug-cc-pVTZ Fe(CO) 5 HCl Basis set r Fe r b Fe r Fe -r b Fe r H r b H r H -r b H r G** Aug-cc-pVDZ Aug-cc-pVTZ Fe(CO) 5 HBr 6
7 Basis set r Fe r b Fe r Fe -r b Fe r H r b H r H -r b H r G** Aug-cc-pVDZ Aug-cc-pVTZ c) Change in the atomic population (a.u) of Fe(CO) 5 HX Complexes (X=F, Cl, Br) : Complex Basis set N(H)mono N(H)comp N G** Fe(CO) 5 HF Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HCl Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HBr Aug-cc-pVDZ * N = N(H)comp- N(H)mono Aug-cc-pVTZ d) Change in atomic energies (a.u) of Fe(CO) 5 HX Complexes (X=F, Cl, Br): Complex Basis set E(H)mono E(H)comp E 7
8 G** Fe(CO) 5 HF Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HCl Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HBr Aug-cc-pVDZ * E = E(H)com- E(H)mono Aug-cc-pVTZ e) Change in atomic first moment (a.u) of Fe(CO) 5 HX Complexes (X=F, Cl, Br): Complex Basis set Mmono Mcomp M G** Fe(CO) 5 HF Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HCl Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HBr Aug-cc-pVDZ * M = Mcomp- Mmono Aug-cc-pVTZ
9 f) Change in atomic volume (a.u) of Fe(CO) 5 HX Complexes (X=F, Cl, Br): Complex Basis set V(H)mono V(H)comp V G** Fe(CO) 5 HF Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HCl Aug-cc-pVDZ Aug-cc-pVTZ G** Fe(CO) 5 HBr Aug-cc-pVDZ * V = V(H)comp- V(H)mono Aug-cc-pVTZ Table S5: Natural Atomic Charge on H and X(F,Cl,Br) in Fe(CO) 5 HX complexes at B3LYP/Aug-cc-pVTZ Complex q(h) q(x) Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr
10 Table S6: Structure Of Fe(CO) 5 HX (X=F,Cl,Br) Optimized At B3LYP/Aug-cc-pVTZ: Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr R(Fe-C) R(C-O) R(Fe-H) R(H-X) A(C-Fe-C) A(Fe-C-O) A(C-Fe-H) A(Fe-H-X) D(C-Fe-C-O) D(X-H-Fe-C)
11 Table S7: Structure Of Fe(CO) 5 ClX (X=H,F) Optimized at B3LYP level: Fe(CO) 5 ClH Fe(CO) 5 ClF B3LYP/ B3LYP/ B3LYP/ 6-311G** 6-311G** G** R(Fe-C) R(Fe-C) R (C-O) R (C-O) R (Fe-Cl) R (Fe-Cl) R (Cl-H) R (Cl-F) A(C-Fe-C) A(C-Fe-C) A(Fe-C-O) A(Fe-C-O) A(C-Fe-H) A(C-Fe-H) A(Fe-Cl-H) A(Fe-Cl-F) D(C-Fe-C-O) D(C-Fe-C-O) D(H-Cl-Fe-C) D(F-Cl-Fe-C)
12 Table S8: Normal mode vibrational frequencies (cm -1 ) of Fe(CO) 5 HX (X=F,Cl,Br) at B3LYP /Aug-cc-pVTZ Fe(CO) 5 HF Fe(CO) 5 HCl Fe(CO) 5 HBr
13 Table S9: Normal mode vibrational frequencies (cm -1 ) of Fe(CO) 5 ClX(X=H,F) Fe(CO) 5 ClH Fe(CO) 5 ClF B3LYP/6-311G** B3LYP /6-311G** B3LYP / G**
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