Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues

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1 Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2016 Computational study of the structure, UV-vis absorption spectra and conductivity of biphenylene-based polymers and their boron nitride analogues Nataliya N. Karaush,* a Sergey V. Bondarchuk, a Gleb V. Baryshnikov, a,c Valentina A. Minaeva, a Wen-Hua Sun b and Boris F. Minaev a,b a Bohdan Khmelnytsky National University, Cherkasy, 18031, Ukraine; karaush22@ukr.net, bfmin@rambler.ru b Key Laboratory of Engineering Plastics and Beijing National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Science, Beijing, China c Department of Theoretical Chemistry and Biology, School of Biotechnology, KTH Royal Institute of Technology, SE Stockholm, Sweden Electronic Supplementary Information List of Content Figure S1. The optimized structure and bond lengths for the S 0 state of the p.2 simplest boron nitride ribbon 2 calculated at the B3LYP/6-31G(d) level of theory Table S1. Total energy of the ground singlet state of the biphenylene- and p.3 boron nitride compounds Table S2. Selected vertical transitions for the 1D and 2D Bp-based compounds p.4 Table S3. Selected vertical transitions for the 1D and 2D BN-based compounds p.5 Optimized Cartesian coordinates of biphenylene-based nanoclusters and their p.6 boron nitride analogues (Tables S4 S41) 1

2 Figure S1. The optimized structure and bond lengths for the S 0 state of the simplest boron nitride ribbon 2 calculated at the B3LYP/6-31G(d) level of theory. 2

3 Table S1. Total energy of the ground singlet state of the biphenylene- and boron nitride compounds calculated at the B3LYP/6 31G(d) level of theory Biphenylene Boron nitride n m E compounds tot, a.u compounds n m E tot, a.u D armchair D armchair ribbons ribbons (m=1) (m=1) D zigzag D zigzag ribbons ribbons (n=2) (n=2)

4 Table S2. The absorption maxima (λ), assignment and oscillator strength (f) in the electronic absorption spectra of the Bp-based ribbons and sheets calculated by the TD DFT/B3LYP/6-31G(d) method n m State Assignment λ max, nm f State Assignment λ max, nm I band II band 1D armchair Bp-ribbons 1 1 S 2 Х 1 A g 1 1 В 1u S 4 Х 1 A g 2 1 В 1u S 3 Х 1 A g 1 1 В 2u S 6 Х 1 A g 3 1 В 2u S 5 Х 1 A g 3 1 В 2u S 13 Х 1 A g 1 1 В 1u S 7 Х 1 A g 3 1 В 2u S 8 Х 1 A g 4 1 В 2u S 16 Х 1 A g 1 1 В 1u S 9 Х 1 A g 5 1 В 2u S 21 Х 1 A g 1 1 В 1u S 11 Х 1 A g 5 1 В 2u S 13 Х 1 A g 6 1 В 2u S 25 Х 1 A g 1 1 В 1u S 15 Х 1 A g 8 1 В 2u S 17 Х 1 A g 8 1 В 2u S 19 Х 1 A g 10 1 В 2u S 24 Х 1 A g 12 1 В 2u D zigzag Bp-ribbons 2 2 S 5 Х 1 Ag 3 1 В 1u S 17 Х 1 Ag 8 1 В 1u S 6 Х 1 Ag 3 1 В 1u S 12 Х 1 A g 4 1 В 2u S 9 Х 1 Ag 3 1 В 1u S 10 Х 1 Ag 3 1 В 1u D Bp-sheet S 6 Х 1 Ag 3 1 В 2u S 24 Х 1 Ag 11 1 В 1u S 7 Х 1 Ag 2 1 В 1u S 24 Х 1 Ag 10 1 В 1u S 7 Х 1 Ag 1 1 В 1u S 8 Х 1 Ag 4 1 В 2u S 25 Х 1 Ag 12В 2u f 4

5 Table S3. The wavelength (λ), assignment and oscillator strength (f) in the electronic absorption spectra of the BN-based ribbons and sheets calculated by the TD DFT/B3LYP/6-31G(d) method n m State Assignment λ, nm f State Assignment λ, nm f I band II band 1D armchair BN-ribbons 1 1 S 2 Х 1 A g 1 1 В u S 3 Х 1 A g 1 1 В u S 9 Х 1 A g 4 1 В u S 4 Х 1 A g 2 1 В u S 10 Х 1 A g 5 1 В u S 4 Х 1 A g 2 1 В u S 16 Х 1 A g 8 1 В u S 6 Х 1 A g 3 1 В u S 18 Х 1 A g 9 1 В u S 19 Х 1 A g 10 1 В u S 6 Х 1 A g 3 1 В u S 22 Х 1 A g 11 1 В u S 8 Х 1 A g 4 1 В u S 28 Х 1 A g 14 1 В u S 30 Х 1 A g 16 1 В u S 8 Х 1 A g 4 1 В u S 26 Х 1 A g 18 1 В u S 10 Х 1 A g 5 1 В u S 28 Х 1 A g 19 1 В u S 29 Х 1 A g 20 1 В u S 10 Х 1 A g 5 1 В u S 32 Х 1 A g 16 1 В u S 12 Х 1 A g 6 1 В u S 34 Х 1 A g 17 1 В u S 35 Х 1 A g 18 1 В u S 12 Х 1 A g 6 1 В u S 37 Х 1 A g 18 1 В u S 14 Х 1 A g 7 1 В u S 38 Х 1 A g 19 1 В u S 39 Х 1 A g 20 1 В u S 14 Х 1 A g 7 1 В u S 43 Х 1 A g 21 1 В u S 16 Х 1 A g 8 1 В u S 44 Х 1 A g 22 1 В u S 16 Х 1 A g 8 1 В u S 49 Х 1 A g 25 1 В u S 51 Х 1 A g 26 1 В u S 18 Х 1 A g 9 1 В 2u S 55 Х 1 A g 27 1 В u S 56 Х 1 A g 28 1 В u S 57 Х 1 A g 29 1 В u D zigzag BN-ribbons 2 2 S 2 Х 1 Ag 1 1 В u S 6 Х 1 Ag 3 1 В u S 12 Х 1 Ag 6 1 В u S 24 Х 1 Ag 12 1 В u S 2 Х 1 Ag 1 1 В u S 14 Х 1 A g 7 1 В u S 26 Х 1 A g 13 1 В u S 2 Х 1 Ag 1 1 В u S 7 Х 1 A g 4 1 В u S 14 Х 1 A g 7 1 В u S 29 Х 1 A g 15 1 В u S 1 Х 1 Ag 1 1 В 1u S 7 Х 1 A g 4 1 В u S 29 Х 1 A g 15 1 В u D BN-sheet S 1 Х 1 A В S 2 Х 1 A В S 3 Х 1 A В S 6 Х 1 A A S 1 Х 1 Ag 1 1 В u S 9 Х 1 Ag 5 1 В u S 3 Х 1 Ag 2 1 В u S 12 Х 1 Ag 6 1 В u S 1 Х 1 Ag 1 1 В u S 14 Х 1 Ag 7 1 В u

6 S 3 Х 1 Ag 2 1 В u S 17 Х 1 Ag 8 1 В u S 5 Х 1 Ag 3 1 В u S 18 Х 1 Ag 9 1 В u S 19 Х 1 Ag 10 1 В u S 21 Х 1 Ag 11 1 В u S 2 Х 1 Ag 1 1 В u S 9 Х 1 Ag 6 1 В u S 4 Х 1 Ag 2 1 В u S 11 Х 1 Ag 7 1 В u S 14 Х 1 Ag 8 1 В u Table S4. The optimized Cartesian coordinates of the biphenylene sheet 1 (n m = 3 1.5) calculated at the B3LYP/6 31G(d) level of theory

7 Table S5. The optimized Cartesian coordinates of the biphenylene sheet 2 (n m = 3 2) calculated at the B3LYP/6 31G(d) level of theory

8 Table S6. The optimized Cartesian coordinates of the biphenylene sheet 3 (n m = 3 3) calculated at the B3LYP/6 31G(d) level of theory

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10 Table S7. The optimized Cartesian coordinates of the biphenylene sheet 4 (n m = 4 2) calculated at the B3LYP/6 31G(d) level of theory

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12 Table S8. The optimized Cartesian coordinates of the biphenylene molecule calculated at the B3LYP/6 31G(d) level of theory Table S9. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 2 1) calculated at the B3LYP/6 31G(d) level of theory

13 Table S10. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 3 1) calculated at the B3LYP/6 31G(d) level of theory

14 Table S11. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 4 1) calculated at the B3LYP/6 31G(d) level of theory

15 Table S12. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 5 1) calculated at the B3LYP/6 31G(d) level of theory

16 Table S13. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 6 1) calculated at the B3LYP/6 31G(d) level of theory

17 Table S14. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 7 1) calculated at the B3LYP/6 31G(d) level of theory

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19 Table S15. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 8 1) calculated at the B3LYP/6 31G(d) level of theory

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21 Table S16. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 9 1) calculated at the B3LYP/6 31G(d) level of theory

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23 Table S17. The optimized Cartesian coordinates of the armchair biphenylene ribbon (n m = 10 1) calculated at the B3LYP/6 31G(d) level of theory

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