3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol
This presentation is the property of its rightful owner.
Sponsored Links
1 / 11

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


  • 36 Views
  • Uploaded on
  • Presentation posted in: General

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.

Download Presentation

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

An Image/Link below is provided (as is) to download presentation

Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author.While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server.


- - - - - - - - - - - - - - - - - - - - - - - - - - E N D - - - - - - - - - - - - - - - - - - - - - - - - - -

Presentation Transcript


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

PPPOH4 tautomerization


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

0PT

1PT

2PT

3PT

4PT

Method:B3LYP/6-31+G(d,p)

, Calculated :7

Predicted:10


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

0PT

Energy minimum

N

1PT

C1

2PT

C2

C3

3PT

C4

C5

4PT

T


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

3PT

2PT

1PT

4PT


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

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


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

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


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

ts3

ts2

ts1

ts5

ts6

ts4

ts9

ts8

ts7

ts12

ts10

ts11


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

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


Summary

Summary

S0, B3LYP/6-31+G(d,p)

S1, CIS/6-31+G(d,p)


3 6 bis 3 hydroxypyridin 2 yl pyrazine 2 5 diol

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.


  • Login