sobereva 发表于 2024-6-27 03:29 Greeting Prof. I made the mistake that oscillation strength actually is f = 0.0095, but I understand your advice well. Thank you. |
moiumuio 发表于 2024-6-26 16:21 Hole and electron distributions can characterize any excited state. In fact f=0.095 is not very "dark", the optical absorption is not fully negligible, and this state is quite important for emission process (according to Kasha's rule). |
sobereva 发表于 2024-6-25 01:46 Hi prof. I have taken your advice and checked hole and electron distribution. My structure has first excited state, which is dark state with f = 0.095, and second excited state, which is the first bright state with f = 0.981. If I calculate fragment charge and visualize electron and hole distribution based on the first excited state, will the result be meaningful? Thank you. |
moiumuio 发表于 2024-6-24 23:31 Please do not simply check CT%, but also visually check hole and electron distributions, otherwise one cannot draw definitive conclusion. |
sobereva 发表于 2024-5-1 10:19 Greeting prof. When I calculate the CT% (for 2 fragments) before and after added my quencher, the CT% change from 16% to -0.4%. Can I conclude that my structure has ICT characteristic and that has been quenched by analyte? Thank you. |
moiumuio 发表于 2024-5-6 11:47 If in the actual environment (e.g. aqueous environment), iodine anion can easily dissociate from the cation, then it is very reasonable to only calculate the cation part. |
moiumuio 发表于 2024-5-5 00:39 I didn't see the exact position of the iodine anion in your structure, and thus I am unable to give you a definitive answer |
sobereva 发表于 2024-5-2 23:56 Greeting Prof., Do I have to include the iodine anion when calculating? And will the absence of iodine affect the result of IFCT? If I don't need to add the iodine anion to the structure, what is a good explanation for it in the article? Thank you. |
moiumuio 发表于 2024-5-2 20:41 If the molecule exists in solvent environment, optimizing it with solvation model is the safest way. Implicit solvation model doesn't increase cost notably. |
sobereva 发表于 2024-5-1 22:46 Do I need to use solvent while optimize the GS structure? will solvent effect the GS structure due to the existence of cation? |
moiumuio 发表于 2024-5-1 23:31 If changing to ma-def2-TZVP, the result is expected to be better. No. For quantitatively evaluating charge transfer caused by electronic excitation at TDDFT level, IFCT directly gives what you need. |
本帖最后由 moiumuio 于 2024-5-2 00:06 编辑 sobereva 2024-5-1 22:46 Thank you, professor. My GS structure was optimised for wB97XD and ma-def2-SVP. Do I have to change the basis set to ma-def2-TZVP for SP and TDDFT calculations? And do I use IFCT to measure the amount of charge transfer or do I still need to calculate fragment charge? |
moiumuio 发表于 2024-5-1 12:04 This depends on the mechanism causing charge transfer. If the charge transfer is caused by electronic excitation, evidently you must perform electron excitation via e.g. TDDFT, so that you can calculate fragment charge based on excited state density. In Gaussian, you can define a mixed solvent, the way has been described in http://sobereva.com/327. |
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