How to study theoretically a reaction, if one of the reactif is the solvent ?

zako · 发表于 Post on 2023-4-8 20:29:42

本帖最后由 zako 于 2023-4-8 20:31 编辑

Hi everyone,An experimentally studied organic reaction between two reactifs, at 25°C and triethylamine as catalyst, but the solvent is not included.
If i want to study the reaction theoretically, should i study the reaction only in gaz phase?
The two reactifs are : 2-methylfuran, and a cyclic dipole activated in situ through triethylamine.
My opinion is that the reactif "2-methylfuran" act as the solvent for the reaction, but if that so, the eps and epsinf are not available for this solvent.
Please, I need some advice.

wzkchem5 · 发表于 Post on 2023-4-8 22:12:59

Ideally, you should use 2-methylfuran as the solvent. Even if the program does not support this solvent, you can probably find its dielectric constant from the literature or from online databases.
If you cannot find the dielectric constant of the solvent, it is always better to use the dielectric constant of a similar solvent than to calculate the reaction in gas phase. The reason is simple: the dielectric constant of vacuum (i.e. gas phase) is 1. Even if you use a very crude guess for the eps of the solvent, it is still far more accurate than replacing eps by 1.

zako · 发表于 Post on 2023-4-8 23:41:32

wzkchem5 发表于 2023-4-8 22:12
Ideally, you should use 2-methylfuran as the solvent. Even if the program does not support this solv ...

Dear wzkchem5,
Thank you very much for your valuable answer, and i did search for eps and epsinf values, but unfortunately, i can't find it for 2-methylfuran.
I wonder If you know a similar solvent with available parameters (eps and epsinf) ? Please, guide me to it.

dnlx · 发表于 Post on 2023-4-9 00:05:46

本帖最后由 dnlx 于 2023-4-9 00:09 编辑

zako 发表于 2023-4-8 23:41
Dear wzkchem5,
Thank you very much for your valuable answer, and i did search for eps and epsinf ...

Perhaps you need to google "dielectric constant"?
I found something with four more hydrogen atoms.

zako · 发表于 Post on 2023-4-9 00:18:13

dnlx 发表于 2023-4-9 00:05
Perhaps you need to google "dielectric constant"?
I found something with four more hydrogen atoms ...

Dear dnlx,
Thank you very much for your reply, but i think perhaps the furan is more appropriate, but there is no eps and epsinf values for it.

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