1 / 15

( 4 C)

( 4 B). ( 4 C). H13. H13. H9. H14. H14. O6. H7. O6. H7. H8. H8. H10. N1. O3. O3. O4. O4. N1. H10. H9. H12. H11. O5. O2. O2. O5. H11. H12. ( 4 E). H14. H13. ( 4 F). H9. O6. H7. H10. H8. O4. H14. O3. H9. N1. O6. H8. O4. O3. H10. N1. H12. H13. H7.

nellis
Download Presentation

( 4 C)

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. (4B) (4C) H13 H13 H9 H14 H14 O6 H7 O6 H7 H8 H8 H10 N1 O3 O3 O4 O4 N1 H10 H9 H12 H11 O5 O2 O2 O5 H11 H12 (4E) H14 H13 (4F) H9 O6 H7 H10 H8 O4 H14 O3 H9 N1 O6 H8 O4 O3 H10 N1 H12 H13 H7 O2 O5 H12 H11 O5 O2 H11 Supplementary Figure1. Calculated structures of isomers by MP2/aug-cc-pVTZ level of theory. Toshio et al.

  2. (4K) (4I) H7 H7 H8 H10 H9 O3 N1 H8 O3 N1 O4 O4 H10 H9 H12 O2 O5 H12 O2 O6 O6 H11 O5 H13 H13 H14 H14 H11 (4N) (4M) H13 O2 O2 O6 N1 H14 O4 O3 H9 O3 N1 H12 H11 H10 H8 O4 H7 O6 H7 H12 H8 O5 H10 O5 H14 H13 H11 H9 Supplementary Figure1(continue). Toshio et al.

  3. (4O) (4P) O2 O2 H13 O6 O6 N1 H11 N1 H14 H12 O5 H14 O3 H13 H12 H11 O3 H7 O5 H7 H10 H8 O4 H10 H8 O4 H9 H9 (4Q) H7 N1 O3 H14 O2 H8 H9 H10 H13 O4 O6 H12 O5 H11 Supplementary Figure1(continue). Toshio et al.

  4. (5B) H16 H8 H15 H17 H10 O7 N1 O3 H9 O6 O4 H14 H13 O5 H11 O2 H12 (5G) N1 O2 H8 (5E) O2 O6 N1 H14 H15 O3 O3 H8 H9 H13 O5 H9 O4 H10 O4 H12 H11 O7 H10 H11 H17 H16 O5 H16 H13 O6 H12 O7 H17 H15 H14 Supplementary Figure1(continue). Toshio et al.

  5. H8 N1 (5H) H8 (5I) N1 O2 O2 O3 O3 H10 H15 H9 H14 H9 O4 H16 O4 O6 O7 H11 H13 O5 H10 H11 H12 H17 O5 H13 H12 O7 H14 H16 O6 H17 H15 (5L) O2 H14 (5K) N1 H15 O6 H14 O6 H15 O3 H12 H13 H11 H8 H10 H9 O5 H8 O5 H9 H13 O4 H12 H11 O4 O7 O3 N1 H10 H16 O2 H17 O7 Supplementary Figure1(continue). Toshio et al. H16 H17

  6. O2 N1 (5P) H14 O6 O3 H13 H8 H15 O5 H9 H12 O7 H17 H11 O4 H16 H10 Supplementary Figure1(continue). Toshio et al.

  7. Supplementary Table1. Calculated electronic energies (E), zero point energies (ZPE), relative energies (DE), and ZPE corrected relative energies (DE+DZPE) at the MP2/aug-cc-pVTZ//B3LYP/aug-cc-pVDZ and the MP2/aug-cc-pVTZ levels of theory Toshio et al.

  8. Suplementary Table2. Cartesian Coordinates of all isomers.

  9. Suplementary Table2. (continue)

  10. Suplementary Table2. (continue)

  11. Suplementary Table2. (continue)

  12. Suplementary Table2. (continue)

  13. Suplementary Table2. (continue)

  14. Suplementary Table2. (continue)

  15. Suplementary Table3. Geometrical parameters and natural atomic charges with hydrogen summed into heavy atoms at the MP2/aug-cc-pVTZ level of theory; bond length(r) is given in Å, angles (q and w) in degrees, and charges (q) in electron units. Toshio et al.

More Related