Excited State Intramolecular Proton Transfer in Julolidine Derivatives: an ab initio Study Electronic Supplementary Information (ESI)
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2018 Excited State Intramolecular Proton Transfer in Julolidine Derivatives: an ab initio Study Electronic Supplementary Information (ESI) Šimon Budzák a and Denis Jacquemin b* a Department of Chemistry, Faculty of Natural Sciences, Matej Bel University, Tajovkého 40, Banská Bystrica, Slovakia b CEISAM, UMR CNRS 6230, BP 92208, 2 Rue de la Houssinière, Nantes, Cedex 3, France Figure S1 Frontier orbitals of the J 0 compound: HOMO (left) and LUMO (right) calculated M06-2X/6-31G(d).
2 Figure S2 Active space orbitals for CASPT2 calculation of J 5 compound. HOMO/LUMO designation is based on the previous SCF calculation. HOMO/LUMO are singly occupied in the first excited state. LUMO LUMO+1 LUMO+2 LUMO+3 LUMO+4 HOMO HOMO-1 HOMO-2 HOMO-3 HOMO-4
3 Figure S3 CASPT2(10,10)/ANO-L-VDZP//TD-M06-2X/6-31G(d) relaxed scans of rotation around the C=N bond in the excited state of the E* for molecules J 3, J 4, J 5. Energies are relative to the FC geometry.
4 Table S1 Atomic charges fitted from electrostatic potential (so-called ESP charges) and X-H stretching frequencies for intramolecular hydrogen bonds in compounds J 0 - J 5. All calculations were done at (TD-)M062X/6-31G(d) in dichloromethane. E/E* and K/K* show charges for an atom in the ground/excited state enol, keto form of the compound. The ν(x-h) is vibrational frequency of X-H stretching, where X = N or O depending on the considered tautomer. System ESP(O) [e] ESP(N) [e] ESP(H) [e] ν(x-h) [cm -1 ] J 0 E/E* / / / /2759 J 0 K/K* / / / /3362 J 1 E/E* / / / /2813 J 1 K/K* / / / /3349 J 2 E/E* / / / /2893 J 2 K/K* / / / /3314 J 3 E/E* / / / /2280 J 3 K/K* / / / /3352 J 4 E/E* / / / /3016 J 4 K/K* / / / /3337 J 5 E/E* / / /- 3136/- J 5 K/K* / / / /3279 Table S2 TD-M062X/6-31G(d) energy differences between energy of the E* in Franc-Condon geometry and the energy of the transition state TS* (i.e. positive value means TS* is more stable compared to E* in FC). All calculations were done in dichloromethane. System ΔE [ev] J J J J J
5 Coordinates of the optimized structures in excited state in Angstroms. (TD-)M06-2X/6-31G(d) in dichloromethane (LR-PCM). J 0 E* C C C C C C C C C C C N C C C H O C H H H H H H H H N C
6 C C C H H H H H H C H H H C H H H C H H H C H H H H
7 J 0 K* C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
8 C C H H H H H H C H H H C H H H C H H H C H H H H
9 J 1 E* C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
10 C C H H H H H H I C H H H C H H H C H H H C H H H
11 J 1 K* C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
12 C C H H H H H H I C H H H C H H H C H H H C H H H J 2 E* C Si C
13 C C C C C C C C C C C N C C C H O C H H H H H H H H N C C C
14 C H H H H H C C C H H H H H H H H H H C H H H C H H H C H H
15 H C H H H J 2 K* C Si C C C C C C C C C C C C N C C C H O C H H
16 H H H H H H N C C C C H H H H H C C C H H H H H H H H H H C
17 H H H C H H H C H H H C H H H J 3 E* H C C C C C C C C C C C C
18 N C C C H O C H H H H H H H H N C C C C H H H H H C H C H H
19 H C H H H C H H H C H H H J 3 K* H C C C C C C C C C C C C N C
20 C C H O C H H H H H H H H N C C C C H H H H H C H C H H H C
21 H H H C H H H C H H H BJ 1 GS F F C C C C C C C C C C C N C C C
22 H O C H H H H H H H H N C C C C H H H H H B C H H H C H H H
23 C H H H C H H H I BJ 1 ES F F C C C C C C C C C C C N C C C H O
24 C H H H H H H H H N C C C C H H H H H B C H H H C H H H C H
25 H H C H H H I BJ 3 GS F F H C C C C C C C C C C C C N C C C H O
26 C H H H H H H H H N C C C C H H H H H C B C H H H C H H H C
27 H H H C H H H BJ 3 ES F F H C C C C C C C C C C C C N C C C H O
28 C H H H H H H H H N C C C C H H H H H C B C H H H C H H H C
29 H H H C H H H BJ 3 First triplet state F F H C C C C C C C C C C C C N C C C H O
30 C H H H H H H H H N C C C C H H H H H C B C H H H C H H H C
31 H H H C H H H J 4 E* C C C C C C C C C C C N C C C H O C H H H
32 H H H H H N C C C C H H H H H H N O O C H H H C H H H C H H
33 H C H H H J 4 K* C C C C C C C C C C C N C C C H O C H H H H H
34 H H H N C C C C H H H H H H N O O C H H H C H H H C H H H C
35 H H H J 5 K* C C C C C C C C C C C N C C C H O C H H H H H H H
36 H N C C C C H H H H H H N H H C H H H C H H H C H H H C H H
37 H J 0 E* optimized using standard protocol but larger 6-31+G(d,p) basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N
38 C C C C H H H H H H C H H H C H H H C H H H C H H H H
39 J 0 K* optimized using standard protocol but larger 6-31+G(d,p) basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
40 C C H H H H H H C H H H C H H H C H H H C H H H H
41 J 0 TS* optimized using standard protocol but larger 6-31+G(d,p) basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
42 C C H H H H H H C H H H C H H H C H H H C H H H H
43 J 0 E* optimized using standard protocol but larger cc-pvtz basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
44 C C H H H H H H C H H H C H H H C H H H C H H H H
45 J 0 K* optimized using standard protocol but larger cc-pvtz basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
46 C C H H H H H H C H H H C H H H C H H H C H H H H
47 J 0 TS* optimized using standard protocol but larger cc-pvtz basis set C C C C C C C C C C C N C C C H O C H H H H H H H H N C C
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