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3-hydroxypicolinaldehyde(3HPAL) 3-hydroxypicolinamide(3HPAM)

3-hydroxypicolinaldehyde(3HPAL) 3-hydroxypicolinamide(3HPAM). 2013/03/11. 3-hydroxypicolinaldehyde(3HPAL ). ?. Singlet excited states at TD-B3LYP/6-311+G** (optimized structures).

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3-hydroxypicolinaldehyde(3HPAL) 3-hydroxypicolinamide(3HPAM)

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  1. 3-hydroxypicolinaldehyde(3HPAL)3-hydroxypicolinamide(3HPAM) 2013/03/11

  2. 3-hydroxypicolinaldehyde(3HPAL) ?

  3. Singlet excited states at TD-B3LYP/6-311+G** (optimized structures)

  4. Singlet excited states at CASPT2(7,8)/6-311+G**(single-point energies at TD-B3LYP pipi* and npi* structures)

  5. reaction pathways in singlet ground state at different methods • There are no tautomer_trans_in forms in the singlet ground state at differenet methods.

  6. reaction pathways in triplet ground state at different methods • It seems a structure that similar to the normal form at the MP2/6-311+G** and MP2/aug-cc-pVDZ levels.

  7. potential energy surface scan of tautomer R1 bond from 0.8 Å to 1.35Å in the triplet ground state • From the CCSD(T)/6-311+G(2df,2p) calculations, the normal form is 10 kcal/mol higher than tautomer_trans form in the triplet ground state, and the B3LYP functional gives the energies very close to the CCSD(T) values.

  8. singlet excited state reaction pathways tautomer_trans_in TS2 TS1 tautomer_int normal form S1 geom. at CIS/6-311+G** TS3 tautomer_cis

  9. singlet excited state reaction pathways(CIS pipi* optimized structures)

  10. singlet excited state reaction pathways(TD-B3LYP pipi* structures for normal, TS1, tautomer_trans_in, tautomer_cis)(CIS pipi* structures for TS2, tautomer_int, TS3)

  11. singlet excited state reaction pathways(TD-B3LYP pipi* structures for normal, TS1, tautomer_trans_in, tautomer_cis)(CIS pipi* structures for TS2, tautomer_int, TS3)

  12. singlet excited state summary

  13. Normal form structures

  14. tautomer_trans_in structures

  15. tautomer_trans_out structures

  16. tautomer_cis structures

  17. Predicted S1 configuration pp* pp* np* Chem. Phys. Lett. 1989, 161, 361

  18. Significance of the above results and discussion

  19. 3-hydroxypicolinamide(3HPAM)

  20. Singlet excited states at TD-B3LYP/6-311+G**(single-point energies at CIS pipi* structures)

  21. Singlet excited states at CASPT2(12,16)/6-311+G**(single-point energies at CIS pipi* structures)

  22. Singlet excited states at EOM-CCSD/6-311+G**(single-point energies at CIS pipi* structures)

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