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- Παρθενιά Σερπετζόγλου
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Supporting Information Fluorine Substituent Effect on the Stereochemistry of Catalyzed and non- Catalyzed Diels-Alder Reactions. The Case of R-Butenone with Cyclopentadiene: A Computational Assessment of the Mechanism MERZOUD Lynda, a,b SAAL Amar, a, b MOUSSAOUI Ramdane, c OUAMERALI Ourida a, MORELL Christophe d, CHERMETTE Henry d a Laboratory of Computational and Theoretical Chemistry and Photonics, USTHB University, 16111, Algeria; b Département de Chimie, UMMTO University of Tizi Ouzou, 15000, Algeria. c Laboratoire de chimie Appliquée et de Génie Chimique, Université M. Mammeri, Tizi Ouzou, Algeria. d Université de Lyon, Université Claude Bernard Lyon 1, ENS-Lyon, Institut des Sciences Analytiques, UMR CNRS 5280, Villeurbanne Cedex, France Corresponding author: 1. Geometry Evolution: 1
2 Figure S.1. IRC pathways of H12-Uncatalyzed and H12-Catalyzed reactions. The variation of the interatomic distances curves C4C15 (green) and C3C13 (red) along the reaction coordinate are plotted in the same graph as energies (blue). 2
3 Figure S.2. IRC pathways of F11-Uncatalyzed and F11-Catalyzed reactions. The variation of the interatomic distances curves C4C15 (green) and C3C13 (red) along the reaction coordinate are plotted in the same graph as energies (blue). 3
4 Figure S.3. IRC pathways of F12-Uncatalyzed and F12-Catalyzed reactions. The variation of the interatomic distances curves C4C15 (green) and C3C13 (red) along the reaction coordinate are plotted in the same graph as energies (blue). 2. Energetics Table S.1. The designation and the activation energy (kcal/mol) for the catalyzed and uncatalyzed studied reactions. Reaction R structure Ea (kcal/mol) Dienophile Adduct (endo/exo) uncatalyzed catalyzed H11 H cis endo H12 H cis exo F11 F cis endo F12 F cis exo
5 Figure S.4. Energy diagram corresponding to F11 and F12 reactions (with and without AlCl 3 catalyst). The calculations were performed at B3LYP/6-31G(d) level with ZPE correction. 3. Comparative ASM/EDA diagrams Table S.2. Interaction energies given in kcal/mol for the uncatalyzed transition states Endo-cis Exo-cis H F H F Pauli Repulsion Electrostatic Interaction Orbital Interaction Dispersion
6 Figure S.5. Comparative activation-strain diagrams for the AlCl 3 -catalyzed (dashed lines) and uncatalyzed (solid lines) Diels-Alder reactions between cyclopentadiene and butenone (left) and between the cyclopentadiene and 3-fluorobutenone (right) along the reaction coordinate projected onto the forming C--C bond distance, computed at BLYP-D3/TZ2P level. Figure S.6. Comparative energy decomposition analysis diagram for the AlCl 3 -catalyzed (dashed lines) and uncatalyzed (solid lines) Diels-Alder reactions between cyclopentadiene and butenone (left) and between the cyclopentadiene and 3-fluorobutenone (right) along the reaction coordinate projected onto the forming C--C bond distance, computed at BLYP-D3/TZ2P level. 6
7 4. Dual Descriptor Scheme S.1. Dual descriptor of the interactions between cyclopentadiene and AlCl 3 - catalyzed 3-R-butenone sites in its ground state. Blue lobes correspond to positive values of the dual descriptor, whereas orange lobes correspond to negative ones. Reactants Transition Structures H-endo-cis H-exo-cis F-endo-cis F-exo-cis 7
8 5. NBO analysis: NBO_F_endo-cis (R1=F) Table S.4. Second order perturbation theory analysis of Fock matrix in NBO basis of the F_endo_cis (R1=F) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO (j)and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. NBO(i) NBO(j) Donor Occupation Acceptor Occupation E (2) ε j - ε i F i,j π* C 3 =O π* C 1 =C lp2 O σ* C 2 - C lp3 F π* C 1 =C lp2 O σ* C 3 - C lp1 O Ry*1 C σ C 1 - H σ* C 2 - F lp1 F Ry*1 C lp2 F σ* C 2 - C cr 1 O Ry*1 C lp2 F σ* C 1 - C π* C 1 =C π* C 13 =C lp3 F σ* C 12 - H π* C 1 =C π* C 15 =C π C 3 =O π* C 15 =C π C 1 =C π* C 13 =C π C 1 =C σ* C 12 - H σ C 1 - H π* C 13 =C lp2 F σ* C 12 - H σ C 1 - H Ry*2 C lp1 F σ* C 12 - H π C 1 =C σ* C 12 - H π C 1 =C π* C 15 =C σ C 2 - C Ry*2 C lp3 F π* C 15 =C σ C 1 - C Ry*1 C σ C 1 - C Ry*1 H σ C 1 - H Ry*4C
9 σ C 1 - H Ry*2 C σ C 2 - C Ry*3 C lp3 F Ry*2 C lp3 F Ry*1 H σ C 1 - C Ry*1 C σ C1 - H Ry*3 C NBO_F_exo-cis (R1=F) Table S.5. Second order perturbation theory analysis of Fock matrix in NBO basis of the F_exo_cis (R1=F) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO (j)and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. NBO(i) NBO(j) Donor Occupation Acceptor Occupation E (2) ε j - ε i F i,j π* C 3 =O π* C 1 =C lp3 F π* C 1 =C lp2 O σ* C 2 - C lp2 O σ* C 3 - C π C 1 =C π* C 3 =O lp1 O Ry*1 C σ C 1 - H σ* C 2 - F lp1 F Ry*1 C lp2 F σ* C 2 - C cr1 O Ry*1 C σ C 1 - H σ* C 2 - C lp2 F σ* C 1 - C π* C 1 =C π* C 13 =C π C 3 =O σ* C 12 - H lp2 O σ* C 12 - H π* C 3 =O π* C 15 =C lp1 O σ* C 12 - H lp3 F π* C 15 =C lp3 F Ry*3 C π C 1 =C π* C 13 =C π C 3 =O π* C 15 =C π C 1 =C σ* C 12 - H σ C 2 - C Ry*2 C σ C 1 - H π* C 13 =C σ C 1 - H Ry*2 C π C 1 =C σ* C 12 - H σ C 2 - C Ry*3 C σ C 2 - C Ry*4 C
10 σ C 2 - F Ry*3 C σ C 1 - H σ* C 12 - H σ C 1 - H Ry*2 C NBO_H_endo-cis (R1=H) Table S.6. Second order perturbation theory analysis of Fock matrix in NBO basis of the H_endo_cis (R1=H) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO (j)and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. NBO(i) Occupatio Donor n NBO(j) Acceptor Occupation E (2) ε j - ε i F i,j π* C 3 =O π* C 1 =C lp2 O σ* C 3 - C lp2 O σ* C 2 - C π C 1 =C π* C 3 =O lp1 O Ry*1 C cr1 O Ry*1 C σ C 1 - H σ* C 2 - H σ C 1 - C Ry*4 C σ C 1 - C Ry*1 C π C 1 =C σ* C 12 - H π C 1 =C σ* C 12 - H π C 1 =C π* C 13 =C π C 1 =C π* C 15 =C σ C 1 - H Ry*2 C σ C 1 - H π* C 13 =C σ C 1 - H Ry*2 C σ C 2 - C Ry*2 C π C 3 =O π* C 13 =C π C 3 =O π* C 15 =C lp2 O π* C 13 =C π* C 3 =O π* C 13 =C NBO_H_exo-cis (R1=H) Table S.7. Second order perturbation theory analysis of Fock matrix in NBO basis of the H_exo_cis (R1=H) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO (j)and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. 10
11 NBO(i) NBO(j) Donor Occupation Acceptor Occupation E (2) ε j - ε i F i,j π* C 3 =O π* C 1 =C lp2 O σ* C 3 - C π C 1 =C π* C 3 =O lp2 O σ* C 2 - C lp1 O Ry*1 C cr1 O Ry*1 C σ C 1 - H σ* C 2 - C σ C 1 - H σ* C 2 - H π C 3 =O σ* C 12 - H lp2 O σ* C 12 - H lp1 O σ* C 12 - H π* C 3 =O π* C 15 =C σ C 1 - H π* C 13 =C π C 1 =C π* C 13 =C π C 1 =C σ* C 12 - H σ C 1 - H Ry*2 C σ C 2 - C Ry*3 C σ C 1 - H σ* C 12 - H π C 3 =O π* C 15 =C σ C 1 - C Ry*4 C σ C 1 - H Ry*4 C NBO_F_endo-cis (R2=F) Table S.8. Second order perturbation theory analysis of Fock matrix in NBO basis of the F_endo_cis (R2=F) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO (j)and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. NBO(i) NBO(j) Donor Occupation Acceptor Occupation E (2) ε j - ε i F i,j lp3 F π* C 1 =C lp2 O σ* C 3 - C lp2 O σ* C 2 - C π C 1 =C π* C 3 =O lp1 O Ry*1 C lp2 F σ* C 1 - H σ C 4 - H π* C 3 =O cr1 O Ry*1 C lp2 F σ* C 1 - C lp1 F Ry*1 C
12 π* C 1 =C π* C 13 =C π C 3 =O π* C 15 =C lp3 F σ* C 12 - H π* C 1 =C π* C 15 =C π C 1 =C π* C 13 =C π C 3 =O π* C 13 =C π C 1 =C σ* C 12 - H σ C 1 - H Ry*3 C π* C 3 =O π* C 15 =C lp2 O π* C 13 =C π C 1 =C π* C 15 =C π C 1 =C σ* C 12 - H lp2 F σ* C 12 - H π* C 3 =O π* C 13 =C σ C 1 - H Ry*4 C lp1 F σ* C 12 - H σ C 1 - H π* C 13 =C π C 1 =C Ry*3 C lp1 O π* C 13 =C lp3 F Ry*2 C NBO_F_exo-cis (R2=F) Table S.9. Second order perturbation theory analysis of Fock matrix in NBO basis of the F_exo_cis (R2=F) reactant: E(2) in kcal/mol is the hyperconjugative interaction energy, εj εi is the energy difference between the donor NBO (i) and the acceptor NBO(j) and Fij is the Fock matrix element between the NBO orbitals i and j. εj εi and Fij are given in atomic units. NBO(i) NBO(j) Donor Occupation Acceptor Occupation E (2) ε j - ε i F i,j π* C 3 =O π* C 1 =C lp3 F π* C 1 =C π C 1 =C π* C 3 =O lp2 O σ* C 3 - C lp2 O σ* C 2 - C lp1 O Ry*1 C lp2 F σ* C 1 - H lp2 F σ* C 1 - C cr1 O Ry*1 C lp1 F Ry*1 C π C 3 =O σ* C 12 - H lp2 O σ* C 12 - H π* C 1 - C π* C 13 =C lp1 O σ* C 12 - H
13 π* C 3 =O π* C 15 =C lp3 F π* C 13 =C σ C 1 - H π* C 13 =C π C 1 =C π* C 13 =C π C 1 - C σ* C 12 - H lp3 F Ry*3 C σ C 1 - H Ry*3 C σ C 1 - H Ry*4C π* C 1 =C π* C 15 =C σ C 2 - C Ry*2 C σ C 1 - F Ry*3 C σ C 1 - H Ry*2 C σ C 1 - C Ry*3 C π C 1 =C Ry*2 C π C 3 =O π* C 15 =C lp3 F Ry*2 C State Specific Dual Descriptors Scheme S.2. State-specific dual descriptor of the interactions between cyclopentadiene and R- butenone for exo orientation. Blue lobes correspond to positive values of the dual descriptor, whereas orange lobes correspond to negative ones calculated at the TD-B3LYP/6-31G(d,p) level. 13
14 Scheme S.3. State-specific dual descriptor of the interactions of catalyzed and uncatalyzed Diels- Alder reaction between cyclopentadiene and 3-R-butenone for exo orientation. Blue lobes correspond to positive values of the dual descriptor, whereas orange lobes correspond to negative ones calculated at the TD-B3LYP/6-31G(d,p) level. R1=H R1=F 7. Domains Table S.10. Electrostatic interaction energy of the excited states in u.a and activation energy in kcal/mol and numerical values from the condensation of the nucleophilic domains for oxygen atom in u.a. are given for the exo reactions between the cyclopentadiene and R-butenone. s(d O ) is the integrated value of the domain volume. E PSCube Ea s(d O ) R1=H R1=F R2=F
15 8. Geometric Structures Uncatalyzed Reactant_H_endo-cis (R1=H) H C C C C H H O H H H C C C C C H H H H H H Uncatalyzed Product_H_endo-cis (R1=H) H C C C C H H O H H H C C C C C H H H H H H Uncatalyzed TS_H_endo-cis (R1=H) H C C
16 C C H H O H H H C C C C C H H H H H H Uncatalyzed Reactant_H_exo-cis (R1=H) C C C C C C H H H C H H H O C H H H C H H H Uncatalyzed Product_H_exo-cis (R1=H) C C C C C C H H
17 H C H H H O C H H H C H H H Uncatalyzed TS_H_exo-cis (R1=H) C C C C C C H H H C H H H O C H H H C H H H Catalyzed Reactant_H_endo-cis (R1=H) C C C C C C C C C H H H H
18 H H H H H O H H H Al Cl Cl Cl Catalyzed Product_H_endo-cis (R1=H) C C C C C C C C C H H H H H H H H H O H H H Al Cl Cl Cl Catalyzed TS_H_endo-cis (R1=H) C C C C C C C C C H
19 H H H H H H H H O H H H Al Cl Cl Cl Catalyzed Reactant_H_exo-cis (R1=H) C C C C C C H H H C H H H O Al Cl Cl Cl C H H H C H H H Catalyzed Product_H_exo-cis (R1=H) C C C C C C H
20 H H C H H H O Al Cl Cl Cl C H H H C H H H Catalyzed TS_H_exo-cis (R1=H) C C C C C C H H H C H H H O Al Cl Cl Cl C H H H C H H H Uncatalyzed Reactant_F_endo-cis (R1=F) H C C C
21 C H F O H H H C C C C C H H H H H H Uncatalyzed Product_F_endo-cis (R1=F) H C C C C H F O H H H C C C C C H H H H H H Uncatalyzed TS_F_endo-cis (R1=F) H C C C C H F O H
22 H H C C C C C H H H H H H Uncatalyzed Reactant_F_exo-cis (R1=F) C C C C C C H H H C H H H O C H H C H H H F Uncatalyzed Product_F_exo-cis (R1=F) C C C C C C H H H C H H H O
23 C H H C H H H F Uncatalyzed TS_F_exo-cis (R1=F) C C C C C C H H H C H H H O C H H C H H H F Catalyzed Reactant_F_endo-cis (R1=F) C C C C C C H H H C H H H O Al Cl Cl Cl C
24 H H C H H H F Catalyzed Product_F_endo-cis (R1=F) C C C C C C H H H C H H H O Al Cl Cl Cl C H H C H H H F Catalyzed TS_F_endo-cis (R1=F) C C C C C C H H H C H H H O Al Cl
25 Cl Cl C H H C H H H F Catalyzed Reactant_F_exo-cis (R1=F) C C C C C C H H H C H H H O Al Cl Cl Cl C H H C H H H F Catalyzed Product_F_exo-cis (R1=F) C C C C C C H H H C H H H
26 O Al Cl Cl Cl C H H C H H H F Catalyzed TS_F_exo-cis (R1=F) C C C C C C H H H C H H H O Al Cl Cl Cl C H H C H H H F Uncatalyzed Reactant_F_endo-cis (R2=F) C C C C O H H H C C
27 C C C H H H H H H H H F Uncatalyzed Product_F_endo-cis (R2=F) C C C C O H H H C C C C C H H H H H H H H F Uncatalyzed TS_F_endo-cis (R2=F) C C C C O H H H C C C C C H H
28 H H H H H H F Uncatalyzed Reactant_F_exo-cis (R2=F) C C C C C C H H H C H H O C H H C H H H H F Uncatalyzed Product_F_exo-cis (R2=F) C C C C C C H H H C H H O C H H C H H H
29 H F Uncatalyzed TS_F_exo-cis (R2=F) C C C C C C H H H C H H O C H H C H H H H F
LP N to BD* C-C = BD C-C to BD* O-H = LP* C to LP* B =5.
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.6.5. y = -.4x +.8 R =.9574 y = - x +.14 R =.9788 y = -.4 x +.7 R =.9896 Si + Al Fe + Mn +Ni y =.55 x.36 R =.9988.149.148.147.146.145..88 core rim.144 4 =.6 ±.6 4 =.6 ±.18.84.88 p.f.u..86.76 y = -3.9 x
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