Synthesis, electrochemical and theoretical studies of. V-Shaped donor-acceptor hexaazatriphenylene. (HAT) derivatives for second harmonic generation
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1 Synthesis, electrochemical and theoretical studies of V-Shaped donor-acceptor hexaazatriphenylene (HAT) derivatives for second harmonic generation Rafael Juárez a, b, Mar Ramos a, José L. Segura b *, Jesús Orduna c *, Belén Villacampa d, Raquel Alicante d a Departamento de Tecnología Química y Ambiental, Universidad Rey Juan Carlos, C/ Tulipán s/n, Móstoles, 28933, Spain. b Departamento de Química Orgánica I, Universidad Complutense de Madrid. Avda. Complutense s/n, Madrid, 28040, Spain. c Departamento de Química Orgánica, ICMA,Universidad de Zaragoza-CSIC, Zaragoza, Spain, d Departamento de Física de la Materia Condensada, ICMA,Universidad de Zaragoza-CSIC, Zaragoza, Spain segura@quim.ucm.es, jorduna@unizar.es Table of Contents: (1) General experimental and theoretical procedures.s2-s3 (2) ew compounds 1 H and 13 C MR spectra S4-S25 (3) Optimized geometries and energies S26-S33 (4) References S34 S1
2 General experimental and theoretical procedures All commercial chemicals were purchased and used as received. 1,3,5-trichloro-2,4,6-trinitrobenzene (6), 1 1,3,5-trinitro-2,4,6-triaminebencene (7), 2 hexaaminebenzene (8), 3 pyrazino[2,3-f]quinoxaline-5,6- diamine (9) 4 were synthesized by following previously described synthetic procedures. Solvents were dried using common methods: THF was distilled over a sodium benzophenone mixture. Dichloromethane was distilled over P 2 O 5. Electrochemical measurements were carried out using dry solvents and and degassing the samples bubbling argon for 10 minutes prior to the measure. MR spectra were recorded using solvent signals as internal references (CHCl 3 : 7.26 ppm and 77.0 ppm). The quadratic nonlinear response of compounds 1 4 was measured by the Electric Field Induced Second Harmonic generation (EFISH) technique. The fundamental wavelength at µm was generated in a hydrogen Raman cell pumped by the µm light from a Q-switched d:yag laser (10 pps, 8 ns/pulse). The vertically polarized fundamental beam was split in two. One of them was focused into a wedge shaped EFISH cell. The other one, acting as a reference beam, excited a PP [- (4-nitrophenyl)-L-prolinol] powder sample whose second harmonic signal is used to correct for laser fluctuations. The voltage applied through the 2 mm separated electrodes of the liquid sample cell was 4.5 kv. The output light from the sample was detected with a photomultiplier, with suitable interference filters to block the fundamental beam out. Computational Procedures: All theoretical calculations were performed by using the Gaussian 09 5 program. The molecular geometries of compounds 1-4 were optimized restricted to C 2 symmetry using the B3P86 6 functional and the 6-31G* basis set. 7 The same model chemistry (B3P86/6-31G*) was used for TD-DFT calculations and the excited state dipole moments were calculated by using the CI density. S2
3 Molecular hyperpolarizabilities were calculated by the Coupled Perturbed Hartree Fock method (CPHF) using the HF/6-31G* model. The default Gaussian 09 parameters were used in every case. Molecular orbital contours were plotted using Molekel S3
4 OHex 1 OHex S4
5 OHex OHex f1 (ppm) S5
6 Bu 2 2 Bu 2 S6
7 Bu 2 2 Bu 2 S7
8 OHex OHex 3 S8
9 OHex OHex 3 S9
10 Bu 2 Bu 2 4 S10
11 Bu 2 Bu 2 4 S11
12 CH 2 Br CH 2 Br 11 S12
13 CH 2 Br CH 2 Br 11 S13
14 CH 2 PO(OMe) 2 CH 2 PO(OMe) 2 12 S14
15 CH 2 PO(OMe) 2 CH 2 PO(OMe) 2 12 S15
16 Si(iPr) 3 OC 6 H S16
17 5500 Si(iPr) OC 6 H f1 (ppm) S17
18 OC 6 H 13 O O OC 6 H S18
19 OC 6 H 13 O O OC 6 H S19
20 Si(iPr) 3 Bu 2 18 S20
21 Si(iPr) 3 Bu 2 18 S21
22 1200 Bu O 1000 O 900 Bu f1 (ppm) S22
23 S f1 (ppm) O O Bu 2 Bu 2 22
24 CHO OC 6 H S24
25 5500 CHO OC 6 H f1 (ppm) S25
26 Theoretically optimized geometries (cartesian coordinates) and calculated energies for compounds 1-4 (B3P86/6-31G*) 1: Standard orientation: Center Atomic Atomic Coordinates (Angstroms) umber umber Type X Y Z S26
27 SCF Done: E(RB3P86) = A.U. S27
28 2: Standard orientation: Center Atomic Atomic Coordinates (Angstroms) umber umber Type X Y Z S28
29 SCF Done: E(RB3P86) = A.U. S29
30 3: Standard orientation: Center Atomic Atomic Coordinates (Angstroms) umber umber Type X Y Z S30
31 SCF Done: E(RB3P86) = A.U. S31
32 4: Standard orientation: Center Atomic Atomic Coordinates (Angstroms) umber umber Type X Y Z S32
33 SCF Done: E(RB3P86) = A.U. S33
34 References (1) Hill, M.; Taylor, J. F. J. Org. Chem. 1960, 25, (2) Kohne, B.; Praefcke, K. Liebigs Ann. Chem. 1985, (3) Rogers, D. Z. J. Org. Chem. 1986, 51, (4) Moucheron, C.; Mesmaeker, A. K. D.; Choua, S. Inorg. Chem. 1997, 36, (5) 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.; akatsuji, 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.; akajima, T.; Honda, Y.; Kitao, O.; akai, H.; Vreven, T.; Montgomery, J. J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K..; Staroverov, V..; Kobayashi, R.; ormand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega,.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.; Gaussian, Inc.: Wallingford CT, (6) The B3P86 Functional consists of Becke s three parameter hybrid functional (Becke, A. D., J. Chem. Phys. 1993, ) with the nonlocal correlation provided by the Perdew 86 expression (Perdew,J. P. Phys. Rev. B 1986, ). (7) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, (8) Portmann, S.; thi, H. P. Chimia 2000, 54, S34
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