Alternant conjugated oligomers with tunable and narrow. HOMO-LUMO gap as sustainable nanowires
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1 Alternant conjugated oligomers with tunable and narrow HOMO-LUMO gap as sustainable nanowires Sergio Manzetti 1, 2, Tian Lu 1, 3 * 1. Fjordforsk Institute of Science and Technology, Fresvik, 6896 Norway 2. Computational Systems and Biology, Biomedical Centre, University of Uppsala, Sweden 3. Department of Chemistry and Chemical Engineering, School of Chemical and Biological Engineering, University of Science and Technology Beijing, Beijing , P. R. China *Corresponding author. of Sergio Manzetti: sergio.manzetti@gmx.com of Tian Lu: sobereva@sina.com
2 Figure 1S. Energetic separation between HOMO-1 and HOMO of oligomers A-I. B3LYP Large denotes B3LYP/6-31+G(2d,p). For all other cases, 6-31G* basis-set is used. Figure 2S. Energetic separation between LUMO and LUMO+1 of oligomers A-I. B3LYP Large denotes B3LYP/6-31+G(2d,p). For all other cases, 6-31G* basis-set is used.
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5 Figure 3S. Population of π-electrons and atomic charges of the carbons in oligomer B, C, D, E, G, H and I. The result for A and F are given in Fig. 5. The atomic numbering is described in Fig. 1.
6 Figure 4S. Electrostatic potential map above 1.7Ǻ of the oligomer planes. The values are represented by color according to the color bar. Unit is in a.u.
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8 Figure 5S. 0.5 isosurface of ELF-π, delocalization index of the horizontal C-C bonds in the 4n rings (top) and six-center bond order of the 4n+2 rings (bottom) for oligomer B, C, D, E, G, H and I. The data for A and F are given in Fig. 6. Figure 6S. The relationship between DI-π and bond length of the horizontal C-C bonds in the 4n units of the nine oligomers.
9 Table 1S. Statistical regression analysis of chemical composition and gap of oligomers A-I HOMO-LUMO Gap versus 4n/4n+2 ratio Coefficient Std. Error t P VIF y 0 6,7529 1,6309 4,1405 0, ,9149< a -10,5208 4,5498-2,3124 0, ,8979< b 5,1481 3,0918 1,6651 0, ,8612< Eqn: f=y 0 +ax+bx 2 Statistical tests: Type Normality Test K-S Statistic = 0,1438 Constant Variance Test PRESS Factor Passed (P = 0,9861) Significance Level = 0,9861 Passed (P 0,7086) 0,2997 R 2 =0,9186, R=0,9585, Std. error estimate = 0,1107 HOMO-LUMO Gap versus Napht./Benz./Cycl. Coefficient Std. Error t P VIF y 0 1,4626 0, ,0426 <0,0001 7,0753< a 10,4954 1,8349 5,7200 0, ,0323< b -25,2607 7,0607-3,5777 0, ,9162< Eqn: f=y 0 +ax+bx 2 Statistical tests: Type Normality Test K-S Statistic = 0,1489 Constant Variance Test PRESS Factor Passed (P = 0,9800) Significance Level = 0,9800 R 2 =0,9202, R= 0,9593, Std. error estimate = 0,1097 Passed (P = 0,1534) 0,1104 Table 2S. DI-π of the horizontal C-C bonds in 4n units and the edge ones in 4n+2 units of the oligomers A-I a Oligomer # C-C bond A B C D E F G H I
10 Avg. in 4n Avg. in 4n Gap (ev) a The bolded values correspond to the horizontal C-C bonds in the 4n units. The italic values correspond to the edge C-C bonds in the boundary 4n+2 units, and the average values shown at the bottom of the table did not take them into account to avoid finite size effect. b The numbering of the C-C bonds consecutively goes from leftmost side to rightmost side according to the Fig. 1 in main text.
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Ab Initio Study of the Dimers of Nodifloridin B Liliana Mammino Abstract Nodifloridin B is an acylated phloroglucinol derivative in which both the acyl chain and a substituent in meta to the acyl chain
Intracrystalline Aurophilic Interactions with Novel Electronic and Optical. School of Physics, Southeast University, Nanjing , P. R.
Supporting Information: Two-Dimensional AuMX 2 (M=Al, Ga, In; X=S, Se) Monolayers Featuring Intracrystalline Aurophilic Interactions with Novel Electronic and Optical Properties Qisheng Wu,,, Wen Wu Xu,,,
My additional comments, questions are colored in blue in the following slides.
My additional comments, questions are colored in blue in the following slides. Do not forget to work the assigned HW from the text that is also posted on the boardlist. I will post my answers to these