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1 Supporting Information Title: In-plane Aromaticity in ycloparaphenylene Dications: A Magnetic ircular Dichroism and Theoretical Study Author names: Naoyuki Toriumi, Atsuya Muranaka,, * Eiichi Kayahara,,# Shigeru Yamago,,#, * and Masanobu Uchiyama,, * Graduate School of Pharmaceutical Sciences, The University of Tokyo, 7-3-1, Hongo, Bunkyo-ku, Tokyo , Japan Elements hemistry Laboratory, RIKEN and Advanced Elements hemistry Research Team, RIKEN enter for Sustainable Resource Science (SRS), Wako-shi, Saitama , Japan Institute for hemical Research, Kyoto University, Uji 11-11, Japan # ore Research for Evolutional Science and Technology (REST), Japan Science and Technology Agency, Tokyo 1-7, Japan atsuya-muranaka@riken.jp: yamago@scl.kyoto-u.ac.jp: uchiyama@mol.f.u-tokyo.ac.jp Table of ontents Instruments and Materials S- Spectra of ompounds S- omputational Details S-3 References S-1 artesian oordinates (in A ) and Energies S-1 S-1
2 Instrumentation and Materials The electronic absorption spectra were recorded with a JASO V-7 spectrophotometer. The magnetic circular dichroism (MD) spectra were recorded in the UV-VIS region (5-7 nm) with a JASO J- spectropolarimeter equipped with a JASO electromagnet that produces parallel and antiparallel magnetic fields of up to 1. T, and in the NIR region (7- nm) with a JASO J73 spectrodichrometer equipped with a JASO electromagnet that produces magnetic fields up to 1.5 T. The MD spectra were combined in a region where there were no intense absorption bands. The magnitude of the MD signal for []PP+(SbF ) is expressed in terms of magneto-molar circular dichroic absorption ΔεM / M 1cm 1T 1. The electronic absorption and MD spectra of []PP +SbF and []PP+(SbF ) were measured using a 1-cm quartz cell under argon atmosphere. Unless otherwise noted, materials were purchased from Aldrich Inc.,Wako Pure hemical Industries, Ltd., Tokyo Kasei o., and other commercial suppliers and were used after appropriate purification (distillation or recrystallization). []PP, []PP +SbF, and []PP+(SbF ) were prepared according to literature procedures.1, Manipulations of air sensitive compounds were carried out using glove box techniques. Abs MD / mdeg Spectra of ompounds MD 1 * * * * 1 * * ** Abs Wavelength / nm Figure S-1. MD (top) and electronic absorption (bottom) spectra of []PP +SbF in Hl at room temperature under argon atmosphere. * indicates solvent peaks or MD signals due to a small amount of dication. S-
3 omputational Details Optimized structures and neuleus-independent chemical shifts (NIS) were calculated at the DFT level, by means of the hybrid Becke3LYP (B3LYP)3 functional as implemented in Gaussian 9. The -31G+(d) basis set was used for all atoms. The structures of [n]pps (n =,, 1) were optimized using D(n/)d symmetry restriction, whereas no symmetry restriction was applied for the geometry optimizations of [n]pps (n = 5, 7, 9). The structures of [3]trannulene dication, all-cis[3]annulene dication, and cyclo[]pyrrole dication were optimized using 1, v, and Dd symmetry restrictions, respectively. Vibrational frequency computations verified the nature of the stationary points. Molecular orbitals were drawn using MolStudio R. (Rev..). The chemical shieldings in the surroundings of the macrocycles were calculated based on the NIS concept. A grid of ghost atoms ranging from to +1 Å with a step width of.5 Å were calculated at 3. Å above the median plane of macrocycles using the GIAO method. ontour plots of NIS in the median plane of a series of macrocycles and a plot in the tangential plane of []PP+ were also calculated to gain an insight into the ring current effect. The contour plots were drawn by Graph-R (ver..3). Excitation wavelengths, oscillator strengths, and MD A and B terms were obtained at the density functional level using time-dependent perturbation theory (TDDFT) approach as implemented in the Amsterdam Density Functional (ADF) program package.5 The SAOP (statistical averaging of molecular orbiral potentials) potential was used with DZP basis set. Table S-1. alculated excitation wavelengths (nm), oscillator strengths (f), and A and B terms for the B3LYP-optimized structures of []PP+ and cyclo[]pyrrole+. alculations were carried out at the level of SAOP/DZP. compound symm. assign. λ / nm f A /au B / au contribution (weight %) []PP+ Eu L HOMO LUMO (9.) Eu B HOMO LUMO+1 (7.33) Eu L HOMO LUMO (77.) Eu B HOMO LUMO+1 (7.19) cyclo[]pyrrole+ S-3
![(a) 1 LUMO 3 5 7 1 LUMO 3 5 7 Energy / ev 9 1 LUMO HOMO 1 3 1 3 + HOMO 7 5 7 HOMO 5 [3]trannulene + (b) 1 LUMO 3 7 5 1 3](/docs-images/81/83835465/images/4-0.jpg "LUMO+1 5 7 Energy / ev 9 1 LUMO+1 LUMO HOMO 1 7 HOMO 3 5 1 HOMO 3 7 5 NH NH NH N H H N HN HN HN cyclo[]pyrrole + Figure S-.")
![Frontier molecular orbitals and energy levels of the opmitized structures of [3]trannulene dication (a) and cyclo[]pyrrole](/docs-images/81/83835465/images/4-1.jpg "dication (b). alculations were performed at B3LYP/-31+G(d) level. Arbitary nodal lines are drawn on the iso-surface plots.")
4 (a) 1 LUMO LUMO Energy / ev 9 1 LUMO HOMO HOMO HOMO 5 [3]trannulene + (b) 1 LUMO LUMO Energy / ev 9 1 LUMO+1 LUMO HOMO 1 7 HOMO HOMO NH NH NH N H H N HN HN HN cyclo[]pyrrole + Figure S-. Frontier molecular orbitals and energy levels of the opmitized structures of [3]trannulene dication (a) and cyclo[]pyrrole dication (b). alculations were performed at B3LYP/-31+G(d) level. Arbitary nodal lines are drawn on the iso-surface plots. S-
![1 1 []PP + [3]trannulene + y / Å y /](/docs-images/81/83835465/images/5-0.jpg "Å 1 x / Å 1 x / Å 1 []PP 1")
![all-cis-[3]annulene + y / Å y / Å y /](/docs-images/81/83835465/images/5-2.jpg "Å 1 x / Å 1 []PP 1 x / Å 1 x / Å +.")
5 1 1 []PP + [3]trannulene + y / Å y / Å 1 x / Å 1 x / Å 1 []PP 1 all-cis-[3]annulene + y / Å y / Å y / Å 1 x / Å 1 []PP 1 x / Å 1 x / Å Figure S-3. ontour plots of NIS (ppm, B3LYP/-31+G(d)) in the median plane of macrocycles. S-5
![z / Å 1 []PP + (x = ) 1 y/ Å +1. +7.5 +5. +.5..5 5. 7.5 1. 1.5 15. 17.5..5 5. 7.5 3.](/docs-images/81/83835465/images/6-0.jpg "3.5 35. 37.5. Figure S-.")
![ontour plot of NIS (ppm, B3LYP/-31+G(d)) in the tangential plane of []PP +.](/docs-images/81/83835465/images/6-1.jpg "y / Å 1 B3LYP/-311+G(d,p) HF/-311+G(d,p) []PP + 1 []PP + 1 x / Å y / Å 1 x / Å +.")
6 z / Å 1 []PP + (x = ) 1 y/ Å Figure S-. ontour plot of NIS (ppm, B3LYP/-31+G(d)) in the tangential plane of []PP +. y / Å 1 B3LYP/-311+G(d,p) HF/-311+G(d,p) []PP + 1 []PP + 1 x / Å y / Å 1 x / Å Figure S-5. ontour plots of NIS (ppm) in the median plane of []PP + at different levels of theory (left: B3LYP/-311+G(d,p); right: HF/-311+G(d,p)). S-
![1 []PP + y / Å y / Å 1 x / Å 1 []PP + 1 x / Å +. +11.5 +. +.5 +1.](/docs-images/81/83835465/images/7-0.jpg ".5. 9.5 13. 1.5. 3.5 7. 3.5 3. 37.5 1..5. 51.5 55.")
![1 [1]PP + y / Å 1 x / Å Figure S-.](/docs-images/81/83835465/images/7-1.jpg "ontour plots of NIS (ppm, B3LYP/-31+G(d)) in the median plane")
7 1 []PP + y / Å y / Å 1 x / Å 1 []PP + 1 x / Å [1]PP + y / Å 1 x / Å Figure S-. ontour plots of NIS (ppm, B3LYP/-31+G(d)) in the median plane of []PP +, []PP +, and [1]PP +. S-7
8 Table S-. - bond lengths (Å), absolute values of dihedral angles (deg), and NIS (ppm) for the optimized structures of dication, neutral form, and dianion of [n]pps (B3LYP/-31+G(d)). Averaged values were used for [5]PPs, [7]PPs, and [9]PPs. compound [5]PP + [5]PP ipso-ipso ipso-ortho ortho-ortho ortho- ipso-ipso- ortho NIS [5]PP []PP []PP []PP [7]PP [7]PP []PP []PP [7]PP []PP [9]PP [1]PP [1]PP [9]PP [9]PP [1]PP + b a c α a : ipso-ipso b : ipso-ortho c : ortho-ortho α : ortho-ipso-ipso-ortho S-
9 R = b a NIS 15 NIS / ppm 1 5 a : ipso - ipso b : ipso - ortho NIS / ppm 1 5 b c NIS R =.95 b : ipso - ortho c : ortho - ortho ( ipso - ipso ) ( ipso - ortho ) / Å... ( ipso - ortho ) ( ortho - ortho ) / Å Figure S-7. Plots of bond length difference (Å) vs NIS (ppm) for for the optimized structures of dication, neutral form, and dianion of [n]pps (B3LYP/-31+G(d)). α : ortho - ipso - ipso - ortho 15 NIS α NIS / ppm ortho - ipso - ipso - ortho / deg Figure S-. Plots of dihedral angles (deg) vs NIS (ppm) for for the optimized structures of dication, neutral form, and dianion of [n]pps (B3LYP/-31+G(d)). S-9
10 References 1. Kayahara, E.; Kouyama, T.; Kato, T.; Takaya, H.; Yasuda, N.; Yamago, S. Angew. hem. Int. Ed. 13, 5, Yamago, S.; Watanabe, Y.; Iwamoto, T. Angew. hem. Int. Ed. 1, 9, (a) Becke, A. D.; Phys. Rev. 19, A3, (b) Becke, A. D. J. hem. Phys. 1993, 9, (c) Becke, A. D. J. hem. Phys. 1993, 9, (d) Lee,.; Yang, W.; Parr, R. G. Phys. Rev. 19, B37, Gaussian 9, Revision Dk.1, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; heeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; aricato, 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.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J..; Iyengar, S. S.; Tomasi, J.; ossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; ross, J. B.; Bakken, V.; Adamo,.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; ammi, R.; Pomelli,.; 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.; ioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford T, (a) Seth, M.; Krykunov, M.; Ziegler, T.; Autschbach, J.; Banerjee, A. J. hem. Phys., 1, 115. (b) Seth, M.; Krykunov, M.; Ziegler, T.; Autschbach, J. J. hem. Phys., 1, 31. (c) Peralta, G. A.; Seth, M.; Ziegler, T. Inorg. hem. 7,, (d) Peralta, G. A.; Seth, M.; Zhekova, H.; Ziegler, T. Inorg. hem., 7, artesian oordinates (in Å) and Energies []PP+ E(RB3LYP) = A. U H H H S
11 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [3]trannulene dication E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H all-cis-[3]annulene dication E(RB3LYP) = A. U S-11
12 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H cyclo[]pyrrole dication E(RB3LYP) = A. U N N N N N N N N H H H H H H S-1
13 H H H H H H H H H H H H H H H H H H []PP E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H []PP E(RB3LYP) = A. U S-13
14 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [5]PP + E(RB3LYP) = A. U H H H H H H H H S-1
15 H H H H H H H H H H H H [5]PP E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H [5]PP E(RB3LYP) = A. U H H H H H H H H S-15
16 H H H H H H H H H H H H []PP + E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H []PP E(RB3LYP) = A. U H H H H S-1
17 H H H H H H H H H H H H H H H H H H H H []PP E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H S-17
18 H H [7]PP + E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H H H H H [7]PP E(RB3LYP) = A. U H H H H H H H H H H S-1
19 H H H H H H H H H H H H H H H H H H [7]PP E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H S-19
20 H H H H [9]PP + E(RB3LYP) = A. U H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [9]PP E(RB3LYP) = A. U S-
21 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [9]PP E(RB3LYP) = A. U S-1
22 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [1]PP + E(RB3LYP) = A. U H H H H H H H H H S-
23 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H [1]PP E(RB3LYP) = A. U H H H H H H H H H H H H S-3
24 H H H H H H H H H H H H H H H H H H H H H H H H H H H H [1]PP E(RB3LYP) = A. U H H H H H H H H H H H H S-
25 H H H H H H H H H H H H H H H H H H H H H H H H H H H H S-5
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