Supporting Information for: 1: Kansas State University, Department of Chemistry, 213 CB Building, 1212 Mid-Campus
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1 Supporting Information for: Insights from Theory and Experiment on the Photochromic spiro- Dihydropyrrolo-Pyridazine/Betaine System Amendra Fernando, Tej B. Shrestha,,2 Yao Liu, 3 Aruni P. Malalasekera, Jing Yu, Emily J. McLaurin, Claudia Turro, 3 Stefan H. Bossmann, * Christine M. Aikens * : Kansas State University, Department of Chemistry, 23 CB Building, 22 Mid-Campus Drive North, Manhattan, KS, 66506, phone: , fax: , sbossman@ksu.edu, cmaikens@ksu.edu 2: Kansas State University, Department of Anatomy & Physiology, Coles Hall 228, 600 Denison Ave., Manhattan, KS, : Ohio State University, Department of Chemistry and Biochemistry, 052 Evans Laboratory, Columbus, OH, S
2 Synthesis of spiro-[9h-fluorene-9,5'(4'ah)-pyrrolo[,2-b]pyridazine]-6',7'-dicarboxylic acid, 6',7'- dimethyl ester (spiro-dpp, ()) N N + CO 2 CH 3 diethyl ether/ dark RT, 24h N N CO 2 CH 3 CO 2 CH 3 CO 2 CH 3 pyrazine spiro-[2-cyclopropene-,9'-[9h] fluorene]- 2,3-dicarboxylic acid, 2,3-dimethyl ester () Scheme S. Synthesis of spiro-[9h-fluorene-9,5'(4'ah)-pyrrolo[,2-b]pyridazine]-6',7'-dicarboxylic acid, 6',7'-dimethyl ester ((), spiro-dpp) Synthesis Procedure: 0.50 g (0.006 mol) of spiro-[2-cyclopropene-,9 -[9H] fluorine]-2,3-dicarboxylic acid, 2,3-dimethyl ester was dissolved in 50 ml of dry diethyl ether and 0.6 ml (0.38 g, mol) of pyridazine in 5.0 ml of dry diethyl ether was added drop-wise to the solution. The mixture was kept stirring overnight at RT under argon atmosphere in the dark. The reaction was monitored by TLC. The reaction was completed after 24 hours. The solution was concentrated by a factor of 2 by means of rotary evaporation. The concentrated solution was kept in the refrigerator at -4 o C overnight, resulting in the yellow crystalline compound (), which was separated by filtration. The yield of this reaction is quantitative, as monitored by TLC and H-NMR. Rf: 0.2 TLC Silica, 4/ (n-hexane/etoac, v/v). mp ºC; H NMR (400 MHz, CDCl 3 ) δ 3.3 (s, 3H), 4 (s, 3H), 4.9 (dt, J = 9.9 and 2.2 Hz, H), 5.2 (t, J = 2.6 Hz, H), 5.6 (dt, J = 9 and 0.7 Hz, H), 6.9 (dd, J = 3.3 and.5 Hz, H), 7.2 (t, J = 7.3Hz, H), (m,3h), 7.46 (d, J = 7.Hz, H), 7.55 (d, J = 7.3, H), 7.7 (d, J = 7. Hz, 2H); 3 C NMR (400 MHz, CDCl 3 ) δ 5.35, 53.54, 63.66, 65.68, 06.30, 8.6, 20.06, 20.40, 23.73, 24.89, 26.2, 27.38, 28.05, 28.48, 28.8, 38.66, 40.68, 4.0, , 49.65, ; IR (KBr) wavenumbers cm , 22.05, 88.6, 255., 439.5, 593., 696.5, 75, , 306.7; Mass, ESI C 23 H 8 N 2 O 4 calculated 386.2, found m/z 387.3(M+) and (M+Na) S2
3 S Chloroform-d Chloroform-d M Hz, CDCl 3 -d (a) 400 M Hz, CDCl 3 -d (b) Figure S. H-NMR (a) and 3 C-NMR (b) of spiro-[9h-fluorene-9,5'(4'ah)-pyrrolo[,2-b]pyridazine]- 6',7'-dicarboxylic acid, 6',7'-dimethyl ester ((), spiro-dpp)
4 Figure S2. Rotamers of betaines (cis- rotamers IV, V, VI represent pyridazine ring rotated class of cisisomer). Structures are optimized at the B3LYP/6-3G* level of theory (acetonitrile phase) and energies are given with respect to the lowest energy spiro-dpp. (color code: Black = Carbon, Red = Oxygen, Blue = Nitrogen, Gray = Hydrogen) S4
5 Figure S3. Rotamers of spiro-dpp. Structures are optimized at the B3LYP/6-3G* level of theory (acetonitrile phase) and energies are given with respect to the lowest energy spiro-dpp. (color code: Black = Carbon, Red = Oxygen, Blue = Nitrogen, Gray = Hydrogen) S5
6 S6
7 S7
8 Figure S4. Absorption spectra of rotamers optimized at B3LYP/6-3G* level of theory (acetonitrile phase) given in Figures S2 and S3. S8
9 Figure S5. Transition states between cis- and trans- betaines. D, E, F, and G show imaginary frequencies of ester group rotations; H, I, J show rotation around C 2 - C 3 bond and other ester group. Transition state H lies on the cis- side and I and J lie on the trans- side of the potential energy landscape. Structures are optimized at the B3LYP/6-3G* level of theory (acetonitrile phase) and energies are given with respect to the lowest energy spiro-dpp. (color code: Black = Carbon, Red = Oxygen, Blue = Nitrogen, Gray = Hydrogen) S9
10 O N O 9 O 7 N CH 3 2 O CH 3 3 Figure S6. Pyridazine DPP. The numbers correspond to C-C7 in Table S. 3 H 3 C 3 H 3 C O O C N + O N O 5 7 C - 5 O N + O N O CH O CH 3 2 Betaine Betaine 2 Figure S7. Two basic resonance structures in the trans-betaine corresponding to pyridazine spiro-dpp. The numbers correspond to C-C7 in Table S2. S0
11 Figure S8. Vis-Absorption of spiro-dpp/betaine as a function of temperature and cyclization time. Whereas at 283 K a broad residual Vis-absorption beyond 50 nm is clearly discernible, no residual absorption is observed at 293 K and 303 K. S
12 Table S. Comparison of calculated and experimental 3 C-chemical shifts of the Pyridazine-DPP in CDCl 3 at 298 K. 3 C chemical shifts were calculated at The algorithms are described in references and 2. Color Code: Green: Δδ < 3 ppm, Yellow: Δδ < 0 ppm, Red: Δδ > 0 ppm. Carbon chemical shift d [ppm] experimental chemical shift d [ppm], predicted C C C C C C C C C C C C C C C C C S2
13 Table S2. Comparison of calculated and experimental 3 C-chemical shifts of the Pyridazine-betaine in CDCl 3 at 253K. 3 C chemical shifts were calculated at The algorithms are described in references and 2. Color Code: Green: Δδ < 3 ppm, Yellow: Δδ < 0 ppm, Red: Δδ > 0 ppm. carbon chemical shift d [ppm] chemical shift d [ppm], chemical shift d [ppm], experimental predicted predicted Betaine Betaine 2 C C C C C C C C C C C C C C C C C S3
14 XYZ coordinates of all the structures mentioned in the paper are given with their relative energies with respect to the lowest energy spiro-dpp isomer and absolute energies (Hartree) The lowest energy spiro-dpp (0 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N C S4
15 N C C C H H H H cis-betaine rotamer- (5.9 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H S5
16 H H N C N C C C H H H H cis-betaine rotamer-2 (6.93 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C S6
17 O O C H H H N N C C C C H H H H The lowest energy trans-betaine (3.06 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H S7
18 H H C C O O C H H H N N C C C C H H H H Transition State A (8.5 kcal mol -, ) C C C C C C C C C C C C C C C O O C C C O O C S8
19 N N C C C C H H H H H H H H H H H H H H H H H H Transition State B (20.05 kcal mol -, ) C C C C C C C C C C C C C C C O O C C S9
20 C O O C N N C C C C H H H H H H H H H H H H H H H H H H Transition State C (7.36 kcal mol -, ) C C C C C C C C C C C C C C C S20
21 O O C H H H H H H H H H H H C C O O C N N C C C C H H H H H H H cis-betaine rotamer (5.38 kcal mol -, ) C C C C C C C C C C C S2
22 C C C C O O C H H H H H H H H H H H C C O O C N N C C C C H H H H H H H cis-betaine rotamer (6.7 kcal mol -, ) C C C C C C C S22
23 C C C C C C C C O O C H H H H H H H H H H H C C O O C N N C C C C H H H H H H H S23
24 XYZ coordinates of all the structures mentioned in the SI are given with their relative energies with respect to the lowest energy spiro-dpp isomer and absolute energies (Hartree) cis-rotamer-i (5.62 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N N S24
25 C C C C H H H H cis-rotamer-ii (7.3 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H S25
26 H H N N C C C C H H H H cis-rotamer-iii (7.23 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C S26
27 O O C H H H N N C C C C H H H H cis-rotamer-iv (7.02 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H S27
28 H H C C O O C H H H N C N C C C H H H H cis-rotamer-v (7.35 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C S28
29 O O C H H H C C O O C H H H N C N C C C H H H H cis-rotamer-vi (7.39 kcal mol -, ) C C C C C C H H H H C C C C C C C H H S29
30 H H C C O O C H H H C C O O C H H H N C N C C C H H H H trans-rotamer-i (3.54 kcal mol -, ) C C C C C C H H H H C C C C C S30
31 C C H H H H C C O O C H H H C C O O C H H H N N C C C C H H H H trans-rotamer-ii (5.79 kcal mol -, ) C C C C C C H H H H C S3
32 C C C C C C H H H H C C O O C H H H C C O O C H H H N N C C C C H H H H trans-rotamer-iii (5.80 kcal mol -, ) C C C C C C H S32
33 H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N N C C C C H H H H trans-rotamer-iv (7.67 kcal mol -, ) C C C S33
34 C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N C N C C C H H H H trans-rotamer-v (7.7 kcal mol -, ) S34
35 C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N C N C C C H H S35
36 H H trans-rotamer-vi (8.03 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H N C N C S36
37 C C H H H H trans-rotamer-vii (8.25 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O C H H H S37
38 N C N C C C H H H H spiro-rotamer-i (0.09 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H C C O O S38
39 C H H H N C N C C C H H H H spiro-rotamer-ii (0.26 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O C H H H S39
40 C C O O C H H H N C N C C C H H H H spiro-rotamer-iii (0.33 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H C C O O S40
41 C H H H C C O O C H H H N C N C C C H H H H spiro-rotamer-iv (0.08 kcal mol -, ) C C C C C C H H H H C C C C C C C H H H H S4
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