3 hydroxypicolinaldehyde 3hpal 3 hydroxypicolinamide 3hpam n.
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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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Presentation Transcript
slide7
Singlet excited states at CASPT2(7,8)/6-311+G**(single-point energies at TD-B3LYP pipi* and npi* structures)
reaction pathways in singlet ground state at different methods
reaction pathways in singlet ground state at different methods
  • There are no tautomer_trans_in forms in the singlet ground state at differenet methods.
r eaction pathways in triplet ground state at different methods
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.
potential energy surface scan of tautomer r1 bond from 0 8 to 1 35 in the triplet ground state
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.
singlet excited state reaction pathways
singlet excited state reaction pathways

tautomer_trans_in

TS2

TS1

tautomer_int

normal form

S1 geom.

at CIS/6-311+G**

TS3

tautomer_cis

slide13

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)

slide14

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)

slide20

Predicted S1 configuration

pp*

pp*

np*

Chem. Phys. Lett. 1989, 161, 361

singlet excited states at caspt2 12 16 6 311 g single point energies at cis pipi structures
Singlet excited states at CASPT2(12,16)/6-311+G**(single-point energies at CIS pipi* structures)