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3,6-Bis(3-Hydroxypyridin-2-yl)Pyrazine-2,5-diol

3,6-Bis(3-Hydroxypyridin-2-yl)Pyrazine-2,5-diol. PPPOH4. PPPOH4 tautomerization. 0PT. 1PT. 2PT. 3PT. 4PT. Method ： B3LYP/6-31+G(d,p). , Calculated ： 7. Predicted ： 10. 0PT. Energy minimum. N. 1PT. C1. 2PT. C2. C3. 3PT. C4. C5. 4PT. T. 3PT. 2PT. 1PT. 4PT.

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3,6-Bis(3-Hydroxypyridin-2-yl)Pyrazine-2,5-diol

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  1. 3,6-Bis(3-Hydroxypyridin-2-yl)Pyrazine-2,5-diol PPPOH4

  2. PPPOH4 tautomerization

  3. 0PT 1PT 2PT 3PT 4PT Method：B3LYP/6-31+G(d,p) , Calculated ：7 Predicted：10

  4. 0PT Energy minimum N 1PT C1 2PT C2 C3 3PT C4 C5 4PT T

  5. 3PT 2PT 1PT 4PT

  6. Logic of Searching Transition State 1PT 1 1 1 1 = 1 1 2 ended state started state 2PT 1 2 1 1 3 2 1 = + 2 1 3PT 1 1 1 1 1 2 1 2 2 1 2 3 = 3 + 13 + 3 3! + 1 4PT 2 3 3 4 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 + + 4 4!/2*2 4! + 4!/2 + 1 = 47

  7. 2*2*1=4 2*1*1=2 1*2*1=2 1*2*3=6 2*1*3=6 1*2*3=6 1*1*1=1 (started state)*(ended state)*(weight)=possible pathway weight=1 if it is 1PT weight=3 if it is 2PT

  8. ts3 ts2 ts1 ts5 ts6 ts4 ts9 ts8 ts7 ts12 ts10 ts11

  9. B3LYP/6-31+G(d,p) in S0 Unit：kcal/mol ts7 ts9 ts12 16.70 16.73 16.2 ts6 ts8 15.6 15.8 C4 ts5 ts11 15.5 14.5 13.0 ts4 T C5 13.4 ts3 13.13 13.10 C2 11.9 ts10 11.5 11.4 ts2 C3 10.4 4(4) 9.1 2(2) 2(2) 6(2) ts1 6(0) C1 6(1) 5.90 5.88 N 1(1) 0 Black：1PT Blue：2PT

  10. Summary S0, B3LYP/6-31+G(d,p) S1, CIS/6-31+G(d,p)

  11. Improvement • Scanning a 5D PES；f(r1,r2,r3,r4) 2.6 Å Unit：0.1 Å • Producing initial structure→ OPT→ How to analyze ? 2.6 Å Unit：0.2 Å 44=256 initial structures 1.0 0.6 1.0 tautomer normal ts.

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