Supporting information for: Why Low Valent Lead(II) Hydride Complex. than its 14 Group Analogs?
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1 Supporting information for: Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO 2 Activation than its 14 Group Analogs? Nery Villegas-Escobar, Daniela E. Ortega, Diego Cortés-Arriagada, Rocío Durán, Diana Yepes, Soledad Gutiérrez-Oliva, and Alejandro Toro-Labbé,,, Nucleus Millennium Chemical Processes and Catalysis (CPC), Laboratorio de Química Teórica Computacional (QTC), Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Correo 22 Santiago, Chile Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, P.O. Box , San Joaquín, Santiago, Chile. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, Avenida República 275, Santiago, Chile. Freiburg Institut for Advanced Studies (FRIAS), Albert-Ludwigs-Universität Freiburg, Albertstrasse 19, D-79104, Germany. atola@uc.cl S1
2 1 Charge Tranfer In this section, the charge transfer (CT) involved in the CO 2 activation mechanism was measured at the reactant complexes and transition state points. This property was computed as the difference between the net charge of an atom i at the interacting system and at the isolated fragment: Q i = Q i (X) Q i (isol.); where X can be R or TS and isol. refers to CO 2 or MG Complex moieties. For the CO 2 molecule the selected atoms were C and O1 while M and H were used for 1 3 complexes. All these values are presented in Tables S1 and S2. The total CT is quoted on the last column tables, Q CO2. S2
3 Table S1: Charge transfer at the reactant complexes computed as the difference between the net charges of the interacting system and the isolated fragments ( Q i = Q i (R) Q i (isol.); where i represents an atom). The selected atoms of CO 2 molecule are C and O1 while M and H were used for the MG Complexes. The total electron charge of the CO 2 molecule is quoted in the last column. Values given in e. isol. R isol. R isol. R isol. R System QC QC QC QO1 QO1 QO1 QH QH QH QM QM QM QCO 2 (1 + CO 2 )@R (1 + CO 2 )@R (2 + CO 2 )@R (2 + CO 2 )@R (3 + CO 2 )@R (3 + CO 2 )@R S3
4 Table S2: Charge transfer at the transition states computed as the difference between the net charges of the interacting system and the isolated fragments ( Q i = Q i (TS) Q i (isol.); where i represents an atom). The selected atoms of CO 2 molecule are C and O1 while M and H were used for the MG Complexes. The total electron charge of the CO 2 molecule is quoted in the last column. Values given in e. isol. TS isol. TS isol. TS isol. TS System QC QC QC QO1 QO1 QO1 QH QH QH QM QM QM QCO 2 (1 + CO 2 )@R (1 + CO 2 )@R (2 + CO 2 )@R (2 + CO 2 )@R (3 + CO 2 )@R (3 + CO 2 )@R S4
5 2 Gas Phase Energies Table S3: Interaction Energy of the Reactant Complex (E R = E (C CO2 )R (E C + E CO2 )), activation ( E = E (C CO2 )T S (E C + E CO2 )), reverse activation ( E r = E (C CO2 )T S E (C CO2 )P ) and reaction energy ( E = E (C CO2 )P (E C + E CO2 )); E (C CO2 )R, E (C CO2 )T S and E (C CO2 )P correspond to the energy of the complex-co 2 system in the reactant complex, transition state and product, respectively. E C and E CO2 are energies of the isolated complex and CO 2, respectively. Gibbs free energies ( G. Rate constants (k) were estimated according to transition state theory at standard ambient temperature ( K), assuming a first order (unimolecular) reaction and referenced to the isolated reactants (reactions are bimolecular). Values reported in gas phase. All energies are given in kcal mol -1, corrected with zero point energies. Reaction E R E G E r E G k(s 1 ) (1 + CO 2 )@R (1 + CO 2 )@R (2 + CO 2 )@R (2 + CO 2 )@R (3 + CO 2 )@R (3 + CO 2 )@R S5
6 2 Geometrical Comparison Some selected bond distances and angles along with the experimental values obtained by means of X-ray diffraction can be found in Table S3. Values obtained for both products support the choice of the methodology used. Table S3: Computed and experimental bond distances and angles for the products P1Ho and P2Oo. Distances and angles are given in Å and degrees, respectively. Product d(m-o1) d(c-o1) d(c-o2) (M-O1-C) (O1-C-O2) P1Ho Exp. S (18) 1.304(3) 1.204(3) (17) (3) Theory P2Oo Exp. S (15) 1.299(2) 1.209(3) (13) (18) Theory S5
7 Cartesian coordinates (in Å), electronic energies (in a. u.) and imaginary frequencies (of transition states in cm -1 ) of all the stationary points discussed in the text. All calculations were performed at M06 2X/LANL2DZ/6-31G(d,p) level. R 1@R1 E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H
8 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ge O C O H TS 1@R1 ω = i E(RM06-2X/LANL2DZ/6-31g(d,p))= N N C C C C C C C
9 C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H
10 H H H H H H H H H H H H H H Ge O C O H P 1Hi E(RM06-2X/LANL2DZ/6-31g(d,p))= N N C C C C C C C C C C C C C C C C C C C C C C C C
11 C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Ge O C
12 O H R 1@R2 E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H H H N N C C C C C C H H H C C C C C C H H H C C C H H H H H H H C
13 C C H H H H H H H C C C H H H H H H H C C C H H H H H H H Ge O C O H TS 1@R2 ω = i E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H
14 H H N N C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H
15 H H H C C C H H H H H H H Ge O C O H P 1Ho E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H H H N N C C C C C C H H H C C C C
16 C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H Ge O C O
17 H R 2@R1 E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H
18 H H H H H H H H H H H H H H H H H H H H H H H H H H H H Sn O C O H TS 2@R1 ω = i E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C
19 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
20 H H H H H H H H H H H H Sn O C O H P 2Hi E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C C C C C C C C C C C C C C C
21 C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Sn O C O H
22 R E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H H H N N C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H
23 H H H H H H C C C H H H H H H H C C C H H H H H H H Sn O C O H TS 2@R2 ω = i E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H H H N
24 N C C C C C C H H H C C C C C C H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H
25 C C C H H H H H H H Sn O C O H P 2Ho E(RM06-2X/LANL2DZ/6-31g(d,p))= au C C C H C H H H C H H H N N C C C C C C H H H C C C C C C H
26 H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H C C C H H H H H H H Sn O C O H
27 R E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H
28 H H H H H H H H H H H H H H H H H H H H H H H H H Pb O C O H TS 3@R1 ω = i E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C
29 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H
30 H H H H H H H H H Pb O C O H P 3Hi E(RM06-2X/LANL2DZ/6-31g(d,p))= au N N C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
31 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H Pb O C O H
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