Supporting Information For. metal-free methods for preparation of 2-acylbenzothiazoles and. dialkyl benzothiazole-2-yl phosphonates
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1 Supporting Information For Peroxide as switch of dialkyl H-phosphonate: two mild and metal-free methods for preparation of 2-acylbenzothiazoles and dialkyl benzothiazole-2-yl phosphonates Xiao-Lan Chen,*, Xu Li, Ling-Bo Qu,*,, Yu-Chun Tang, Wen-Peng Mai, Dong-hui Wei, Wen-Zhu Bi, Li-Kun Duan, Kai Sun, Jian-Yu Chen, Dian-Dian Ke, and Yu-Fen Zhao, College of Chemistry and Molecular Engineering, Zhengzhou University, Henan Province, Zhengzhou, , (P. R. China); Chemistry and Chemical Engineering School, Henan University of Technology, Henan Province, Zhengzhou, , (P. R. China); Department of Chemistry, Xiamen University, Xiamen, , (P. R. China) Table of Contents 1. Computational details by density functional theory (DFT).S2-S H NMR, 13 C NMR, and 31 P NMR copies of products...s10-s67 S1
2 1. Computational details by density functional theory (DFT) All DFT calculations were performed using the Gaussian 09 program 1. The structures of the reactants, transition states, and products in all reaction channels were optimized at the B3LYP 2 /6-31G(d, p) level in CH 3 CN solvent, using the integral equation formalism polarizable continuum model (IEF-PCM) 3. The corresponding vibrational frequencies were calculated and to identify the transition states have one and only one imaginary frequency. And we also confirmed that all the reactants, intermediates, and products have no imaginary frequencies. The same level of intrinsic reaction coordinate (IRC) 4 calculations were performed to ensure that the transition states lead to the expected reactants and products. References: 1. Frisch, M.J.; Trucks, G.. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Jr, J.E.; Peralta, F.; Ogliaro, M.; Bearpark, J. J.; Heyd, E.; Brothers, K. N.; Kudin, V. N.; Staroverov, T.; Keith, R.; Kobayashi, J.; Normand, K.; Raghavachari, A.; Rendell, J. C.; Burant, S. S.; Iyengar, J.; Tomasi, M.; Cossi, N.; Rega, J. M.; Millam, M.; Klene, J. E.; Knox, J. B.; Cross, V.; Bakken, C.; Adamo, J.; Jaramillo, R.; Gomperts, R. E.; Stratmann, O.; Yazyev, A. J.; Austin, R.; Cammi, C.; Pomelli, J. W.; Ochterski, R. L.; Martin, K.; Morokuma, V. G.; Zakrzewski, G. A.; Voth, P.; Salvador, J. J.; Dannenberg, S.; Dapprich, A. D.; Daniels, O.; Farkas, J. B.; Foresman, J. V.; Ortiz, J.; Cioslowski, D.J. Fox, Revision C.01;, GAUSSIAN 09,Gaussian, Inc.: Wallingford, CT., GAUSSIAN 09(2010) (a) Becke, A. D.; Density-Functional Thermochemistry.3. The Role of Exact Exchange. J. Chem. Phys. 1993, 98 (7), ; (b) Lee, C. T.; Yang, W. T.; Parr, R. G., Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density. Phys. Rev. B. 1988, 37 (2), ; (c) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Results Obtained with the Correlation-Energy Density Functionals of Becke and Lee, Yang and Parr. Chem. Phys. Lett. 1989, 157 (3), (a) Barone, V.; Cossi, M., Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A. 1998, 102 (11), ; (b) Mennucci, B.; Tomasi, J., Continuum solvation models: A new approach to the problem of solute's charge distribution and cavity boundaries. J. Chem. Phys. 1997, 106 (12), (a) Gonzalez, C.; Schlegel, H. B., Reaction-Path Following in Mass-Weighted Internal Coordinates. J. Phys. Chem. 1990, 94 (14), ; (b) Gonzalez, C.; Schlegel, H. B., An Improved Algorithm for Reaction-Path Following. J. Chem. Phys. 1989, 90 (4), SUPPORTING INFORMATION The cartesian coordinates of reactants, transition states, products. R1 Center Atomic Atomic Coordinates (Angstroms) S2
3 Number Number Type X Y Z a Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S3
4 3 a Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z R2 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z TS1 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S4
5 TS2 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S5
6 TS3 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S6
7 TS4 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z P1 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z S7
8 a Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z a S8
9 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z P2 Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z H NMR, 13 C NMR, and 31 P NMR copies of products S9
10 Fig.1 1 H NMR spectrum of compound 3a Fig.2 13 C NMR spectrum of compound 3a S10
11 Fig.3 1 H NMR spectrum of compound 3b Fig.4 13 C NMR spectrum of compound 3b S11
12 Fig.5 1 H NMR spectrum of compound 3c Fig.6 13 C NMR spectrum of compound 3c S12
13 Fig.7 1 H NMR spectrum of compound 3d Fig.8 13 C NMR spectrum of compound 3d S13
14 Fig.9 1 H NMR spectrum of compound 3e Fig C NMR spectrum of compound 3e S14
15 Fig.11 1 H NMR spectrum of compound 3f Fig C NMR spectrum of compound 3f S15
16 Fig.13 1 H NMR spectrum of compound 3g Fig C NMR spectrum of compound 3g S16
17 Fig.15 1 H NMR spectrum of compound 3h Fig C NMR spectrum of compound 3h S17
18 Fig.17 1 H NMR spectrum of compound 3i Br S O 2 N Fig C NMR spectrum of compound 3i S18
19 Fig.19 1 H NMR spectrum of compound 3j Fig.20 1 H NMR spectrum of compound 3j S19
20 Fig.21 1 H NMR spectrum of compound 3k Fig C NMR spectrum of compound 3k S20
21 Br S O 2 N Fig.23 1 H NMR spectrum of compound 3l Fig C NMR spectrum of compound 3l S21
22 Fig H NMR spectrum of compound 3m Fig C NMR spectrum of compound 3m S22
23 Fig H NMR spectrum of compound 3n Fig C NMR spectrum of compound 3n S23
24 Fig H NMR spectrum of compound 3o Fig C NMR spectrum of compound 3o S24
25 Fig.31 1 H NMR spectrum of compound 3p Fig C NMR spectrum of compound 3p S25
26 Fig.33 1 H NMR spectrum of compound 3q Fig C NMR spectrum of compound 3q S26
27 Fig.35 1 H NMR spectrum of compound 3r Fig C NMR spectrum of compound 3r S27
28 Fig H NMR spectrum of compound 3s Fig C NMR spectrum of compound 3s S28
29 Fig H NMR spectrum of compound 3t Fig C NMR spectrum of compound 3t S29
30 Fig.41 1 H NMR spectrum of compound 3u Fig C NMR spectrum of compound 3u S30
31 Fig H NMR spectrum of compound 3v Fig C NMR spectrum of compound 3v S31
32 Fig H NMR spectrum of compound 3w Fig C NMR spectrum of compound 3w S32
33 Fig.47 1 H NMR spectrum of compound 3x Fig C NMR spectrum of compound 3x S33
34 Fig.49 HRMS (ESI) spectrum of compound 3y Fig.50 HRMS (ESI) spectrum of compound 3z S34
35 Fig.51 1 H NMR spectrum of compound 8a Fig C NMR spectrum of compound 8a S35
36 Fig P NMR spectrum of compound 8a Fig.54 1 H NMR spectrum of compound 8b S36
37 Fig C NMR spectrum of compound 8b Fig P NMR spectrum of compound 8b S37
38 Fig H NMR spectrum of compound 8c Fig C NMR spectrum of compound 8c S38
39 Fig P NMR spectrum of compound 8c Fig H NMR spectrum of compound 8d S39
40 Fig C NMR spectrum of compound 8d Fig P NMR spectrum of compound 8d S40
41 O S 2 p N O 3 12 O 11 Fig H NMR spectrum of compound 8e O S 2 p N O 3 12 O 11 Fig C NMR spectrum of compound 8e S41
42 O S 2 p N O 3 12 O 11 Fig P NMR spectrum of compound 8e Fig H NMR spectrum of compound 8f S42
43 Fig C NMR spectrum of compound 8f Fig P NMR spectrum of compound 8f S43
44 Fig H NMR spectrum of compound 8g Fig C NMR spectrum of compound 8g S44
45 Fig P NMR spectrum of compound 8g Br S O 2 p 10 N O 3 11 O Fig H NMR spectrum of compound 8h S45
46 Fig C NMR spectrum of compound 8h Fig P NMR spectrum of compound 8h S46
47 Fig H NMR spectrum of compound 8i Fig C NMR spectrum of compound 8i S47
48 Fig P NMR spectrum of compound 8i Fig H NMR spectrum of compound 8j S48
49 Fig C NMR spectrum of compound 8j Fig P NMR spectrum of compound 8j S49
50 Fig H NMR spectrum of compound 8k Fig C NMR spectrum of compound 8k S50
51 Fig P NMR spectrum of compound 8k Fig H NMR spectrum of compound 8l S51
52 Fig C NMR spectrum of compound 8l Fig P NMR spectrum of compound 8l S52
53 Fig H NMR spectrum of compound 8m Fig C NMR spectrum of compound 8m S53
54 Fig P NMR spectrum of compound 8m Fig.90 1 H NMR spectrum of compound 8n S54
55 Fig C NMR spectrum of compound 8n Fig P NMR spectrum of compound 8n S55
56 Fig H NMR spectrum of compound 8o Fig C NMR spectrum of compound 8o S56
57 Fig P NMR spectrum of compound 8o Fig.96 1 H NMR spectrum of compound 8p S57
58 Fig C NMR spectrum of compound 8p Fig P NMR spectrum of compound 8p S58
59 H 3 CO S N 3 O 2 P O O Fig.99 1 H NMR spectrum of compound 8q H CO O S 2 P N O O Fig C NMR spectrum of compound 8q S59
60 H CO S N 3 O 2 P O O Fig P NMR spectrum of compound 8q Fig H NMR spectrum of compound 8r S60
61 Fig C NMR spectrum of compound 8r Fig P NMR spectrum of compound 8r S61
62 Fig H NMR spectrum of compound 8s Fig C NMR spectrum of compound 8s S62
63 Fig P NMR spectrum of compound 8s Fig H NMR spectrum of compound 8t S63
64 Fig C NMR spectrum of compound 8t Fig P NMR spectrum of compound 8t S64
65 Fig H NMR spectrum of compound 8u Fig C NMR spectrum of compound 8u S65
66 Fig P NMR spectrum of compound 8u Fig.114 HRMS (ESI) spectrum of compound 8v S66
67 Fig H NMR spectrum of compound 7d S O N Fig C NMR spectrum of compound 7d S67
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