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ythnmj
3 Posts |
 Posted - 10/10/2011 : 11:20:49 AM
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how can i draw a chart of chemical molecule
i have its all data like
IR (film): νmax= 3363, 2922, 2245, 2163, 1458, 1442, 1091, 1033, 755, 689 cm-1
and if i do not have data and wanna draw the chart what should i do? |
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Drbobshepherd
USA
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Posted - 10/13/2011 : 6:21:40 PM
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| Looks like you have an IR absorption spectrum, but you lack some information, and if you can't gey any more, you'll have to make some assumptions. If you can't get the peak Y-values for your lines, then assume a value, say 1. Assume the lines are symmetric, so the peaks will be centered. For example, the peak for your first absorption line will be centered between 3363 and 2922 cm-1; i.e. 3142.5 cm-1. Now, assume a distribution for your lineshape- likely Lorentzian. Look up Lorentzian in Mathworld.wolfram.com. Use Set Column Values, or Labtalk, or C to program a Lorentzian function and generate curves where your y(3363)=y(2922)= 0.5 and y(3142.5)=1. Repeat this procedure for the other four lines. Add them together to get your spectrum. Plot the results. |
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ythnmj
3 Posts |
Posted - 10/16/2011 : 12:53:27 PM
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quote:
Originally posted by Drbobshepherd
Looks like you have an IR absorption spectrum, but you lack some information, and if you can't gey any more, you'll have to make some assumptions. If you can't get the peak Y-values for your lines, then assume a value, say 1. Assume the lines are symmetric, so the peaks will be centered. For example, the peak for your first absorption line will be centered between 3363 and 2922 cm-1; i.e. 3142.5 cm-1. Now, assume a distribution for your lineshape- likely Lorentzian. Look up Lorentzian in Mathworld.wolfram.com. Use Set Column Values, or Labtalk, or C to program a Lorentzian function and generate curves where your y(3363)=y(2922)= 0.5 and y(3142.5)=1. Repeat this procedure for the other four lines. Add them together to get your spectrum. Plot the results.
Hi Drbobshepherd
thanks for your reply, help me alot.
what is http://www.taylorgolfclubs.com/taylormade-r11-irons-p-167.html |
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need help