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I have a system that includes Mn and oxygens and among these oxygens there are 2 oxygen will form an O2 molecule by nucleophilic/ electrophilic attack. I calculated the dual descriptor for all of them. Some of them are nucleophiles and some are electrophile. How to decide which oxygen will participate in the reaction? May I compare to a different molecule in which I know the value of the dual descriptor of reactive oxygens?
(Of course I could compare them to each other but the problem is that I have more than one model and in one model there is a more reactive oxygen that the other one but the 2 models have a very similar energies).
Thank you
Thanks.
I generated the N.wfn, N+1.wfn and N-1.wfn files using Gaussian09. I used the B97D functional and 6-31g(d) basis sets for all atoms except Mn and Ca, I used LANDL, which is similar but with effective core potential.
Dear All,
I'm trying to calculate all CDFT indices for my system (which is a complex metal cluster of 4 Mn and a calcium ion connected through bridging oxygens). However, I'm getting a lot of NAN and infinity values. For example:
Condensed local softnesses (Hartree*e) and relative electrophilicity/nucleophilicity (dimensionless)
Atom s- s+ s0 s+/s- s-/s+
1(C ) Infinity Infinity Infinity NaN NaN
and
E(N): 0.000000 Hartree
E(N+1): 0.000000 Hartree
E(N-1): 0.000000 Hartree
E_HOMO(N): -0.171208 Hartree, -4.6588 eV
E_HOMO(N+1): -0.122035 Hartree, -3.3207 eV
E_HOMO(N-1): -0.176132 Hartree, -4.7928 eV
Vertical IP: 0.000000 Hartree, 0.0000 eV
Vertical EA: 0.000000 Hartree, 0.0000 eV
Mulliken electronegativity: 0.000000 Hartree, 0.0000 eV
Chemical potential: 0.000000 Hartree, 0.0000 eV
Hardness (=fundamental gap): 0.000000 Hartree, 0.0000 eV
Softness: Infinity Hartree^-1, Infinity eV^-1
Electrophilicity index: NaN Hartree, NaN eV
Nucleophilicity index: 0.163990 Hartree, 4.4624 eV
Why is that? what did I do wrong?
Thank you
Thank you very much. What does it mean chemically when you say "80% is excessively large"? How do I evaluate if my choice for the threshold?
Dear All,
I have a question about the calculation of the oxidation states using LOBA. I get a different answer if I change the threshold. I have a Mn cluster of 4 Mn in different oxidation states. When I use 50% for the threshold I get 3 Mn in the Mn(III) states and 1 in the Mn(IV). However, if I make the threshold 80% then I get 3 Mn (IV) and one Mn(III). I don't know how to judge each of these calculation.
Please let me know what do you think?
Thank you
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