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1 Electronic Supplementary Information Specific Nucleophile-Electrophile Interactions in Nucleophilic Aromatic Substitutions Rodrigo Ormazabal-Toledo 1, Renato Contreras 1, Ricardo A. Tapia 2 and Paola R. Campodónico 3 1 Departamento de Química, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile. 2 Departamento de Química Orgánica, Facultad de Química, Pontificia Universidad Católica de Chile, Casilla 306, Santiago, Chile. 3 Instituto de Ciencias, Facultad de Medicina, Clínica Alemana Universidad del Desarrollo, Santiago , Chile. S1
2 Table S1. Kinetic results for the reaction between FDNB towards propylamine S4 Table S2. Kinetic results for the reaction between FDNB towards glycine S5 Table S3. Kinetic results for the reaction between FDNB towards ethanolamine S6 Table S4. Kinetic results for the reaction between FDNB towards benzylamine S7 Table S5. Kinetic results for the reaction between FDNB towards glycine ethyl ester S8 Table S6. Kinetic results for the reaction between FDNB towards trifluoroethylamine S9 Table S7. Kinetic results for the reaction between FDNB towards hydrazine S10 Table S8. Kinetic results for the reaction between FDNB towards quinuclidine S11 Figure S1. Plot of k obs vs. [N] F for the reaction between FDNB towards propylamine S12 Figure S2. Plot of k obs vs. [N] F for the reaction between FDNB towards glycine S12 Figure S3. Plot of k obs vs. [N] F for the reaction between FDNB towards ethanolamine S13 Figure S4. Plot of k obs vs. [N] F for the reaction between FDNB towards benzylamine S13 Figure S5. Plot of k obs vs. [N] F for the reaction between FDNB towards glycine ethyl ester S14 Figure S6. Plot of k obs vs. [N] F for the reaction between FDNB towards trifluoroethylamine S14 Figure S7. Plot of k obs vs. [N] F for the reaction between FDNB towards hydrazine S15 Figure S8. Plot of k obs vs. [N] F for the reaction between FDNB towards quinuclidine S15 S2
3 Figure S9. Brønsted-type plots for the reaction between FDNB towards primary amines, secondary alicyclic amines, hydrazine and quinuclidine S16 Cartesian coordinates, energies (u.a.) and number of imaginary frequencies (NIMAG) for the Transition State structures S17 S25 1 H and 13 C NMR spectra for the final product 2,4-dinitro-N-n-propylaniline S26 S27 S3
4 Table S1. Kinetic results for the reaction between FDNB and propylamine in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = Fn = ph = Fn = ph = Fn = S4
5 Table S2. Kinetic results for the reaction between FDNB and glycine in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 9.46 Fn = ph = 9.76 Fn = ph = Fn = S5
6 Table S3. Kinetic results for the reaction between FDNB and ethanolamine in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 9.20 Fn = ph = 9.50 Fn = ph = 9.80 Fn = S6
7 Table S4. Kinetic results for the reaction between FDNB and benzylamine in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 9.04 Fn = ph = 9.34 Fn = ph = 9.64 Fn = S7
8 Table S5. Kinetic results for the reaction between FDNB and glycine ethyl ester in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 7.80 Fn = ph = 7.68 Fn = ph = 8.40 Fn = S8
9 Table S6. Kinetic results for the reaction between FDNB and trifluoroethylamine in water at 25 C. Ionic Strenght 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 5.70 Fn = ph = 6.00 Fn = S9
10 Table S7. Kinetic results for the reaction between FDNB and hydrazine in water at 25 C. Ionic Strength 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 7.80 Fn = ph = 8.10 Fn = ph = 8.40 Fn = S10
11 Table S8. Kinetic results for the reaction between FDNB and quinuclidine in water at 25 C. Ionic Strenght 0.2 M (KCl) [N] Total / mm k obsd / s 1 ph = 11.1 Fn = ph = 11.4 Fn = ph = 11.7 Fn = S11
12 Figure S1. Plot of k obs vs. [N] F for the reaction between FDNB and propylamine in water at 25 C. Ionic Strength 0.2M (KCl) 0,036 0,030 0,024 k obs / s 1 0,018 0,012 0,006 0,000 0,00 0,02 0,04 0,06 0,08 0,10 [N] F / M Figure S2. Plot of k obs vs. [N] F for the reaction between FDNB and glycine in Water at 25 C. Ionic Strength 0.2M (KCl). 0,008 0,006 k obs / s 1 0,004 0,002 0,000 0,00 0,01 0,02 0,03 0,04 0,05 0,06 [N] F / M S12
13 Figure S3. Plot of k obs vs. [N] F for the reaction between FDNB and ethanolamine in water at 25 C. Ionic Strength 0.2M (KCl) 0,008 0,006 k obs / s 1 0,004 0,002 0, ,02 0,04 0,06 0,08 [N] F / M Figure S4. Plot of k obs vs. [N] F for the reaction between FDNB and benzylamine in water at 25 C. Ionic Strength 0.2M (KCl) 0,025 0,020 k obs / s 1 0,015 0,010 0,005 0,000 0,00 0,02 0,04 0,06 0,08 0,10 [N] F / M S13
14 Figure S5. Plot of k obs vs. [N] F for the reaction between FDNB and glycine ethyl ester in water at 25 C. Ionic Strength 0.2M (KCl) 0,0025 0,0020 k obs / s 1 0,0015 0,0010 0,0005 0,0000 0,00 0,02 0,04 0,06 0,08 [N] F / M Figure S6. Plot of k obs vs. [N] F for the reaction between FDNB and trifluoroethylamine in water at 25 C. Ionic Strength 0.2M (KCl) 0, ,00012 k obs / s 1 0, , , ,02 0,04 0,06 0,08 [N] F / M S14
15 Figure S7. Plot of k obs vs. [N] F for the reaction between FDNB and hydrazine in water at 25 C. Ionic Strength 0.2M (KCl) 0,025 0,020 k obs / s 1 0,015 0,010 0,005 0, ,01 0,02 0,03 0,04 0,05 [N] F / M Figure S8. Plot of k obs vs. [N] F for the reaction between FDNB and quinuclidine in water at 25 C. Ionic Strength 0.2M (KCl) 0,0016 0,0012 k obs / s 1 0,0008 0,0004 0, ,004 0,008 0,012 0,016 [N] F / M S15
16 Figure S9. Brønsted-type plot for the reaction between FDNB towards primary amines, secondary alicyclic amines, hydrazine and quinuclidine 2 1 log (k 1 / q) / M 1 s pk a + log (p / q) Filled circles: Secondary Alicyclic Amines. (Taken from Reference 6a) Empty circles: Primary Amines Filled triangle: Hydrazine Empty triangle: Quinuclidine S16
17 Cartesian coordinates, energies (u.a.) and number of imaginary frequencies (NIMAG). Transition State for the reaction between FDNB and propylamine calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H H N O O N O O F C N H H H H C H H C H H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -235 S17
18 Transition State for the reaction between FDNB and piperidine calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H H N O O N O O F H C C H C N H H C H H H H H C H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -196 S18
19 Transition State for the reaction between FDNB and morpholine calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H H N O O N O O F H C O C H C N H H C H H H H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -192 S19
20 Transition State for the reaction between FDNB and quinuclidine calculated at the M05 2x/6 31+G(d) level of theory C C C C C C H H H N O O N O O F H C C H C C C H H H H C C H H H H H H H N E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -184 S20
21 Transition State with double hydrogen bond for the reaction between FDNB and hydrazine calculated at the B3LYP/6 31+G(d) level of theory C C C C H N O O H N H N H H H C C F H N O O E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -146 S21
22 Transition State with single hydrogen bond for the reaction between FDNB and hydrazine calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H H N O O N O O F N H H N H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -225 S22
23 Transition State for the reaction between FDNB and piperidine with a water molecule calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H H N O O N O O F H C C H C N H H C H H H H H C H H O H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -174 S23
24 Transition State for the reaction between FNB and piperidine molecule calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H N O O F H C C H C N H H C H H H H H C H H H H E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -203 S24
25 Transition State for the reaction between FTNB and piperidine molecule calculated at the B3LYP/6 31+G(d) level of theory C C C C C C H H N O O N O O F H C C H C N H H C H H H H H C H H N O O E(RB+HF-LYP) NIMAG = 1, I (cm -1 ) = -129 S25
26 1 H spectra for the final product 2,4-dinitro-N-n-propylaniline S26
27 13 C NMR spectra for the final product 2,4-dinitro-N-n-propylaniline S27
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