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Topic: How calculate the length of a molecule?  (Read 6446 times)

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Offline laura.g.berger

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How calculate the length of a molecule?
« on: November 08, 2013, 04:00:44 AM »
Hello!

Considering this molecule  C-C-O-C-O-C (ommited hydrogen atoms for this example). If i want to calculate her length, i have to consider covalent radius of each atoms or Van der Waals radius or the atomic radius?

Thank you.

Offline Archer

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Re: How calculate the length of a molecule?
« Reply #1 on: November 08, 2013, 08:32:28 AM »
I don't recall ever doing this mathematically, I have always used computational chemistry for this purpose.

If it were required then personally I would consider bond lengths and bond angles for this.

However I am not sure if this is the most accurate (or indeed correct) method for calculating the lenght of a molecule.
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Offline Corribus

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Re: How calculate the length of a molecule?
« Reply #2 on: November 08, 2013, 09:59:43 AM »
If it were required then personally I would consider bond lengths and bond angles for this.
I think this will get in you in the ball park for most standard organic molecules. However for something more accurate I agree, an ab initio calculation will be necessary.
What men are poets who can speak of Jupiter if he were like a man, but if he is an immense spinning sphere of methane and ammonia must be silent?  - Richard P. Feynman

Offline laura.g.berger

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Re: How calculate the length of a molecule?
« Reply #3 on: November 08, 2013, 10:38:56 AM »
Could you, please, indicate me a software to do that?
I use Debian and Windows in my computer.

Offline Archer

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Re: How calculate the length of a molecule?
« Reply #4 on: November 08, 2013, 12:57:25 PM »
For very basic size determination you can use ACD chemsketch (freeware).

It has a 3D viewer which will give simple distance measurements.
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