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2012/11/07

HAP Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores. 2012/11/07. Singlet electronic states of phenol. (ground state = 1A’). 210 nm = 135.9 kcal/ mol. Phenol. 272 nm = 104.9 kcal/ mol. Oscillator strength and energies (unit: kcal/ mol ).

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2012/11/07

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  1. HAPEffects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores 2012/11/07

  2. Singlet electronic states of phenol (ground state = 1A’)

  3. 210 nm = 135.9 kcal/mol Phenol 272 nm = 104.9 kcal/mol Oscillator strength and energies (unit: kcal/mol)

  4. TD-B3LYP/6-311+G** CAS(9,8)/6-31+G**

  5. Phenol CAS(9,8)/6-31+G**

  6. Singlet electronic states of 2HAP-1 (ground state = 1A’)

  7. 2HAP-1 Oscillator strength and energies (unit: kcal/mol)

  8. CAS(12,12)/6-31+G** TD-B3LYP/6-311+G**

  9. 2HAP-1 CAS(12,12)/6-31+G**

  10. 2HAP-1

  11. Normal form and tautomer form of 2HAP-1 at the 2A’ state CIS/6-311+G** 2A’ state geom. Tautomer form Normal form TS

  12. Singlet electronic states of 2HAP-2 (ground state = 1A’)

  13. 2HAP-2 Oscillator strength and energies (unit: kcal/mol)

  14. CAS(12,12)/6-31+G** TD-B3LYP/6-311+G**

  15. 2HAP-2 CAS(12,12)/6-31+G**

  16. Singlet electronic states of 3HAP-a1 (ground state = 1A’)

  17. 3HAP-a1 Oscillator strength and energies (unit: kcal/mol)

  18. CAS(12,12)/6-31+G** TD-B3LYP/6-311+G**

  19. 3HAP-a1 CAS(12,12)/6-31+G**

  20. Singlet electronic states of 3HAP-a2 (ground state = 1A’)

  21. 3HAP-a2 Oscillator strength and energies (unit: kcal/mol)

  22. CAS(12,12)/6-31+G** TD-B3LYP/6-311+G**

  23. 3HAP-a2 CAS(12,12)/6-31+G**

  24. Singlet electronic states of 4HAP-1 (ground state = 1A’)

  25. 4HAP-1 Oscillator strength and energies (unit: kcal/mol)

  26. CAS(12,12)/6-31+G** TD-B3LYP/6-311+G**

  27. 4HAP-1 CAS(12,12)/6-31+G**

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