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I saw some conflict in charge determining!I want to know why
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mahsa

Joined: 01 Aug 2016
Posts: 2

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Link to postPosted: Sat Aug 20, 2016 11:31 amPost subject: I saw some conflict in charge determining!I want to know why Reply with quote

Hi

I want to know some molecules charge in pH=7. but I think there's a bug in marvin view tools, because for example the charge of  nh4+  should be +1  but marvin view says -2 !!! it is not possible. I checked these tool for some molecules and saw some conflicts. nh4 was the simplest!! I provided the procedure that I did in power point and attached it for you. the last slide is the output. please investigate it and reply me, because I really need to know if I'm right, or there's a problem in my procedure!

By the way I have an academic research license.

Thank you very much for your attention.

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Mon Aug 22, 2016 2:17 pmPost subject: Reply with quote

Hi,

I think you got confused with the notation you saw in the output on your last slide. %-1, %-2 etc. is not the charge of the microspecies, it is simply the number of the microspecies, so 1st, 2nd etc.

So in the case of the ammonia, the 2nd (green) microspecies is the major form (ammonium cation), as the pH is acidic. Therefore you will find the molecule mostly in a protonated state, with +1 charge.

If you set your pH range to (8,9) for example, the ratio of the ammonia present in the solution will be higher.

I hope this helps,

Daniel

mahsa

Joined: 01 Aug 2016
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Link to postPosted: Mon Aug 22, 2016 4:50 pmPost subject: Reply with quote

thank you very much

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