What basis set should i use for permanganate anion?

zako · 发表于 Post on 2019-12-15 05:35:09

Dear everybody, I'm working on a theoretical and computational study
about the oxidation of a natural product using permanganate
anion (MnO4-), producing Diol products.
I would like you to advice me about the basis set and level of theory that i should use for the permanganate anion, and what multiplicity: singlet or triplet state.
I did a bibliographic research and i found that most of papers use the
basis set LanL2DZ.

Many thanks in advance.

sobereva · 发表于 Post on 2019-12-15 10:22:34

Lanl2DZ is too small and out of date. For the present ion, ma-TZVPP is a good choice, which is def2-TZVPP augmented by diffuse functions. If you feel the cost is too high, you can use 6-311+G* for oxygen while SDD or lanl2TZ(f) for Mn.
BP86, TPSSh, SCAN and MN15 DFT functionals can be used as theoretical method. If you can afford higher cost, double-hybrid functionals such as PWPB95-D3(BJ) and B2PLYP-D3(BJ) are very good choices.

zako · 发表于 Post on 2019-12-15 18:12:57

Thank you very very much.
About the multiplicity of the ion, singlet or triplet ?.

sobereva · 发表于 Post on 2019-12-15 18:37:38

singlet

zako · 发表于 Post on 2019-12-15 20:08:26

Thank you very much for the detailed clarification.
Please forgive me if ask too much questions, but i have one last question
The natural product has two double bond, and i used for the optimization the method B3LYP and the basis set 6-311G++(d,p). what's your advise for this choice ?

chemhou · 发表于 Post on 2019-12-15 20:47:04

You may refer the following two papers on MnO4-:
https://pubs.acs.org/doi/10.1021/acs.jpca.5b03328
https://pubs.acs.org/doi/10.1021/ic4009625

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[新手求助] What basis set should i use for permanganate anion?

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