I am trying to get a TS for the elimination of H2O molecule from glucose in presence of Boric acid (Chem. Eur. J 2011, 17, 1456), but I am unable to get the TS. Can any one help me to get a TS for this molecule?
I am using Gaussian package. In the beginning I used 6-31g, but the program ran a long time and ended up with product (NO TS). I tried many times but got different kinds of error each time. Hence I am running the calculation using STO-3g now to get the results faster.
Kindly suggest me how to get TS for elimination of water molecule
(I am referring a paper this mechanism and kindly find the attachment)
Input file will be like this
%nprocshared=8
%mem=2GB
# opt=(ts,noeigen,gdiis,maxcycle=200) freq hf/sto-3g geom=connectivity
Title Card Required
0 2
C -1.18114500 1.72829100 0.27643300
C 0.10847100 0.91169800 0.57291000
C -0.36472500 -0.40436300 1.29778800
C -2.40005700 -0.51034300 0.12379800
C -2.15369900 0.86302000 -0.57891700
H -0.90757700 -0.16904500 2.22954300
H 0.54963500 0.60196700 -0.38493700
H -1.67002900 1.97046800 1.23014000
H -2.95087200 -0.32894300 1.05556700
H -1.67496800 0.68183700 -1.55064500
O -1.16509200 -1.20176700 0.41151700
O -0.88691200 2.92447400 -0.45276500
O -3.43015200 1.49212600 -0.74454300
C -3.23256500 -1.47303300 -0.76945700
H -2.68131800 -1.65196500 -1.70079800
H -4.17663300 -0.98398800 -1.02249100
O -3.54155600 -2.69899400 -0.09752200
H -2.65096200 -3.05793400 0.14835700
H -3.20043100 2.38744500 -1.09995500
H -0.12498800 3.30909000 0.04937200
O 0.78254700 -1.22974200 1.62521800
O 1.00632600 1.70683200 1.33114900
H 1.96599431 -1.45541076 0.66792543
H 1.90391400 1.30053000 1.12439600
B 3.21905500 -0.30885500 -0.57591800
O 2.46884798 -1.70796938 -0.16895588
H 1.96122862 -2.04127812 -0.93914325
O 2.35106400 0.07556600 -1.64412600
H 2.69643500 0.90662400 -2.03556700
O 3.07600200 0.46057200 0.62824000
H 3.93588900 0.50371200 1.09119700
O 4.57327500 -0.59250800 -0.83457400
H 4.65696000 -0.97330500 -1.73586800
If you are not in a hurry, I will like to try this. I can only use Jaguar though.
Can you give me more details, as to your Reactant and Product structures and the pathway you are working on (proton transfer, or whatever that you are trying to achieve). I saw that you cited a reference, but anything more?
Hi Pankaz
Thank you.....
I am trying to reproduce the results which they have reported. I have few inputs for TS but ended with the Normal termination without TS. If you want those structure i will send to you
Thanks
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