Sigma-spacer Regulated Thiophenyl Triazine Conjugates: Synthesis, Crystal, Zhuangli Zhu, Ersha Shao, Shan Xu, Huaming Sun, Guofang Zhang, Zunyuan
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1 Electronic Supplementary Supplementary Material Material (ESI) for RSC (ESI) Advances. for RSC Advances. This journal is The Royal Society of Chemistry 26 This journal is The Royal Society of Chemistry 26. Supplementary Information Sigma-spacer Regulated Thiophenyl Triazine Conjugates: Synthesis, Crystal, Electronic and Luminescent Properties Zhuangli Zhu, Ersha Shao, Shan Xu, Huaming Sun, Guofang Zhang, Zunyuan Xie, Weiqiang Zhang* and Ziwei Gao* Key Laboratory of Applied Surface and Colloid Chemistry, Ministry of Education, School of Chemistry & Chemical Engineering, Shaanxi Normal University, 99 South Chang an Road, Xi'an, China * The file contains:. Crystal date and structure of TTCs. Figure S. Cristal structure of 2a Figure.S2 Cristal structure of 2d Figure.S3 Cristal structure of 3d Table S. Crystal data and structure refinement 2. Copies of thermal properties chart of TTCs by DSC Fig.S4 thermal properties chart of TTCs by DSC 3. Copies of H and 3 C{ H} NMR Charts for TTCs 4. Table of energy of computed HOMO, LUMO, E g, E T and E (absolute energies) 5. Tables of atom coordinates of TTCs.
2 . Crystal date and structure of TTCs. Figure S. Cristal structure of 2a (a/b/c) view along the a/b/c axis Figure.S2 Cristal structure of 2d (a/b/c) view along the a/b/c axis Figure.S3 Cristal structure of 3d (a/b/c) view along the a/b/c axis
3 Table S. Crystal data and structure refinement Compound 2a 2d 3d CCDC Empirical formula (C 2 H 9 N 3 OS 2 ) 2 C 23 H 6 N 4 S 2 C 23 H 6 N 4 S 2 Formula weight Temperature/K 293(2) (2) K 298(2) Crystal system monoclinic monoclinic monoclinic Space group C2/c P2 /c P2 /c a/å (5).59(6).27(3) b/å 7.799(4) 9.657(5) 9.237() c/å 2.65() 2.574() 2.727(3) α/ β/ 97.52(2) 3.8(2) 4.57(4) γ/ Volume/Å (4) 22.8(9) 23.4(4) Z ρ calc g/cm μ/mm F() Radiation Mo-Kα (λ =.773) Mo-Kα (λ =.773) Mo-Kα (λ =.773) Θ range for data collection/ to to to 27.5 Index ranges (h, k, lmax) 38, 9, 26 4,, 26 4,, 26 Reflections collected Data/restraints/parameters 5237 / / / / / / 262 Goodness-of-fit on F Final R indexes [I>=2σ (I)] Final R indexes [all data] R =.422 wr2 =.24 R =.6 wr2 =.26 R =.3 wr2 =.86 R =.357 wr2 =.892 R =.657 wr2 =.986 R =.895 wr2 =.225 Largest diff. peak/hole / e Å / / / -.58
4 2. Copies of thermal properties chart of TTCs by DSC. Fig.S4 thermal properties chart of TTCs by DSC
5 3. Copies of H and 3 C{ H} NMR Charts for TTCs H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 2a (CDCl 3 )
6 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 2b (CDCl 3 )
7 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 2c (CDCl 3 )
8 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 2d (CDCl 3 )
9 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 2e (CDCl 3 )
10 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 3a (CDCl 3 )
11 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 3b (CDCl 3 )
12 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 3c (CDCl 3 )
13 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 3d (CDCl 3 )
14 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 3e (CDCl 3 )
15 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 4a (CDCl 3 )
16 H NMR (4 MHz) and 3 C{ H} NMR ( MHz) spectra of 5a (CDCl 3 )
17 4. Table of energy of computed HOMO, LUMO, E g, E T and E (absolute energies). Energy/eV 2a 2b 2c 2d 2e HOMO LUMO E g E T E Energy/eV 3a 3b 3c 3d 3e HOMO LUMO E g E T E
18 5. Tables of atom coordinates of TTCs. Table of atom coordinates of 2a Tag Symbol X Y Z N C N C N C O C C C C C S C C C S C H H H H H H H H H
19 Table of atom coordinates of 2b Tag Symbol X Y Z N C N C N C O C C C C C C C C H H H H H C C C S C C C S H H H H H H
20 Table of atom coordinates of 2c Tag Symbol X Y Z Tag Symbol X Y Z N C C S N C C C N C C S O H C H C H C H C H C H C C C C C C H C H H H H C H C H
21 Table of atom coordinates of 2d Tag Symbol X Y Z 23 C N C C S N C C C N C C S N H C H C H C H C H C H C H C H C H C H C H C H C H C H C H C H
22 Table of atom coordinates of 2e Tag Symbol X Y Z N C N C N C N C C C C C S C C C S C C O C C H H H H H H H H H H H H H H
23 Table of atom coordinates of 3a Tag Symbol X Y Z N C N C N C O C C C C S C C S C C C H H H H H H H H H
24 Table of atom coordinates of 3b Tag Symbol X Y Z N C N C N C O C C C C S C C S C C C C C C C C H H H H H H H H H H H
25 Table of atom coordinates of 3c Tag Symbol X Y Z Tag Symbol X Y Z N H C H N H C H N C C C O S C C C C C H C H C H C C H C H C H S C C C H C H C H
26 Table of atom coordinates of 3d Tag Symbol X Y Z 23 H S C S H N C N H N C N C C C H C C C H C C H H C C H H C C H H C C C C H H C C H H C C H
27 Table of atom coordinates of 3e Tag Symbol X Y Z N C N C N C N C C C C S C C S C C C C O C C H H H H H H H H H H H H H H
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