Hi,
I'm trying to locate transition state between these two molecules by using QST2 in Gaussian 09, and it's been problematic.
(error message shows : inconsistency:: ModMin= 2 Eigenvalue= 1.01112234D-03)
Isopropyl-Iodide (neutral, singlet state)
Isopropyl-Iodide (anion, doublet state / =radical anion)
I wanted to know whether isopropyl iodide have TS barrier when accepting single electron.
First I optimized geometries of reactant and product through opt+freq, then I confirmed resulted geometries have 0 imaginary frequency.
With these geometries, I made input for QST2 as below.
Am I missing something? or is it not possible to locate TS of single electron reduction through G09? (I'm quite new to this field of study...)
%nprocshared=7
%mem=15GB
%chk=C:\Users\YES_WORK\Desktop\iPrI\QST2\iPrI_QST2.chk
# b3lyp/gen pseudo=read scrf=(smd,solvent=acetonitrile) opt=(calcall,qst2,noeigen,maxcycles=300) freq=noraman geom=connectivity
QST2_SET
0 1
C -0.35427808 0.12032085 0.00000000
C -0.97347008 1.39594985 0.54764900
C -0.35427108 2.67157585 -0.00000100
I -3.16510708 1.39595085 0.11725200
H -0.81265308 -0.77571115 0.42709800
H -0.43092708 0.07014485 -1.09105400
H 0.71212192 0.11620185 0.26490200
H -0.97846908 1.39595185 1.63847100
H -0.81266108 3.56761185 0.42707300
H 0.71212092 2.67570185 0.26493000
H -0.43089508 2.72173585 -1.09105700
1 2 1.0 5 1.0 6 1.0 7 1.0
2 3 1.0 8 1.0 4 1.0
3 9 1.0 10 1.0 11 1.0
4
5
6
7
8
9
10
11
Title Card Required
-1 2
C 4.12912600 -1.23032300 -0.18200600
C 3.60347100 -0.00651200 0.49292500
C 3.71683400 1.33217100 -0.15847500
I -1.81441800 -0.01743800 -0.00599800
H 3.82654500 -2.14792100 0.33438600
H 3.78701500 -1.29559300 -1.22532900
H 5.23422400 -1.23352900 -0.22579900
H 3.34423500 -0.05781000 1.54841300
H 3.15246800 2.10154600 0.37954600
H 4.76603000 1.67779700 -0.21032700
H 3.35702700 1.30771600 -1.19766400
1 2 1.0 5 1.0 6 1.0 7 1.0
2 3 1.0 8 1.0 4 0.5
3 9 1.0 10 1.0 11 1.0
4
5
6
7
8
9
10
11
H 0
S 3 1.00
18.7311370 0.03349460
2.8253937 0.23472695
0.6401217 0.81375733
S 1 1.00
0.1612778 1.0000000
P 1 1.00
1.1000000 1.0000000
****
C 0
S 6 1.00
3047.5249000 0.0018347
457.3695100 0.0140373
103.9486900 0.0688426
29.2101550 0.2321844
9.2866630 0.4679413
3.1639270 0.3623120
SP 3 1.00
7.8682724 -0.1193324 0.0689991
1.8812885 -0.1608542 0.3164240
0.5442493 1.1434564 0.7443083
SP 1 1.00
0.1687144 1.0000000 1.0000000
SP 1 1.00
0.0438000 1.0000000 1.0000000
D 1 1.00
0.8000000 1.0000000
****
I 0
S 2 1.00
0.7242000 -2.9731048
0.4653000 3.4827643
S 1 1.00
0.1336000 1.0000000
P 2 1.00
1.2900000 -0.2092377
0.3180000 1.1035347
P 1 1.00
0.1053000 1.0000000
P 1 1.00
0.0308000 1.0000000
D 1 1.00
0.2940000 1.0000000
****
I 0
I-ECP 3 46
f-ul potential
5
0 1.0715702 -0.0747621
1 44.1936028 -30.0811224
2 12.9367609 -75.3722721
2 3.1956412 -22.0563758
2 0.8589806 -1.6979585
s-ul potential
5
0 127.9202670 2.9380036
1 78.6211465 41.2471267
2 36.5146237 287.8680095
2 9.9065681 114.3758506
2 1.9420086 37.6547714
p-ul potential
5
0 13.0035304 2.2222630
1 76.0331404 39.4090831
2 24.1961684 177.4075002
2 6.4053433 77.9889462
2 1.5851786 25.7547641
d-ul potential
5
0 40.4278108 7.0524360
1 28.9084375 33.3041635
2 15.6268936 186.9453875
2 4.1442856 71.9688361
2 0.9377235 9.3630657
Please help me out...
Thank you :)
Hi Eunsoo,
you can't look for a single electron transfer is this way... You need to introduce the reducing agent and depending on your system, you can find an open-shell transition state, or an MECP (not in G09, but using the MECP software of Harvey and co-workers for example). You can find more information in one example that I reported some time ago:
https://onlinelibrary.wiley.com/doi/abs/10.1002/chem.201702331#footer-article-info
Best,
Ignacio
Thank again for your help Dr. Funes.
Your comments always help me greatly in my new studies.
(you helped me out once before)
I have tried adding reducing agent several times before but I wasn't able to get desired result..
If my reducing agent is organic molecule with -1 charge, would this procedure correct?
---
1. Geometry optimization of e- donor with -1charge, triplet state (di-radical)
2. With the geometry of 1, generate guess TS structure with single electron acceptor / then optimize TS with total charge -1, total spin 3
---
If you're okay, then I would like to send you visualized scheme through e-mail for above question.
Thanks a lot
-ES
- Badges
- Science topic
- Similar topics
- Journal Impact Factor