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Effects of Intramolecular Hydrogen Bonding on Excited State Dynamics of Phenol Chromophores

This study investigates the singlet electronic states of various phenol derivatives and their dynamics influenced by intramolecular hydrogen bonding. Using TD-B3LYP calculations with a 6-31+G** basis set, the excited states of phenol (C6H5OH), 2HAP-1, 2HAP-2, 3HAP-a1, 3HAP-a2, and 4HAP-1 were analyzed. Oscillator strengths and energies were computed, revealing insights into the stability and behavior of these compounds upon electronic excitation. The results highlight the significant role of hydrogen bonding in determining photophysical properties.

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Effects of Intramolecular Hydrogen Bonding on Excited State Dynamics of Phenol Chromophores

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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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