Predicting IR Absorbance Peaks: C4v Point Group

In summary, the best way to predict the number of IR absorbance peaks for a molecule is to use vibrational spectral analysis software and compare the resulting IR spectrum to the point group character table. This will allow you to determine the number of IR active peaks for the molecule.
  • #1
CrimpJiggler
149
1
Lets say I need to predict the number of infrared absorbance peaks that will appear on the IR spectrum of a given molecule. As an example, I'll use this molecule:
14100-30-2.jpg

I can see that the point group of this molecule is C4v. I can look up this point groups character table:
http://img685.imageshack.us/img685/7360/charactertb.png
I'll be honest, I have no idea what this character table actually means but from what I remember, it tells me how many IR and raman absorbances the molecule has. If I'm not mistaken, the table says this molecule has 2 IR absorbances and 2 raman absorbances. How do I find out which of these are IR or raman active? In the past, I came across 2 methods involving irreducible representations and other stuff that I don't understand and I couldn't get either method to work. How do YOU do this? I'm looking for a good, solid algorithm that I can use to solve this problem for the majority of molecules that I come across.
 
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  • #2
The most reliable and comprehensive method to predict the number of infrared absorbance peaks that will appear on the IR spectrum of a given molecule is to use vibrational spectral analysis software such as Gaussian, HyperChem, or GaussView. This type of software will generate an IR spectrum of the molecule based on its structure, and then you can compare it to the point group character table to determine which peaks are IR active and which are not. This method is the most accurate and will allow you to accurately predict the number of IR absorbance peaks for any given molecule.
 

1. What is the C4v point group and why is it important in IR spectroscopy?

The C4v point group is a symmetry group that describes the symmetry of molecules with a square planar shape. It is important in IR spectroscopy because it helps predict the number and positions of IR absorbance peaks in the molecule's IR spectrum.

2. How can I determine if a molecule belongs to the C4v point group?

To determine if a molecule belongs to the C4v point group, you can use its molecular formula and Lewis structure to identify its symmetry elements, such as rotation and reflection axes. Alternatively, you can use advanced computational software to calculate its symmetry group.

3. What factors affect the IR absorbance peaks in the C4v point group?

The main factors that affect the IR absorbance peaks in the C4v point group are the bond types and bond angles within the molecule. Specifically, the presence of polar bonds and the degree of bond stretching and bending can influence the location and intensity of the peaks.

4. How do I predict the positions of IR absorbance peaks in the C4v point group?

To predict the positions of IR absorbance peaks in the C4v point group, you can use group theory to identify the symmetry species of each vibrational mode. Then, you can use selection rules and group frequencies to determine the expected positions of the peaks.

5. Can I use the C4v point group to predict other spectroscopic properties of a molecule?

Yes, the C4v point group can also be used to predict other spectroscopic properties, such as Raman and electronic spectra. This is because the symmetry of a molecule affects its allowed transitions and selection rules in various types of spectroscopy.

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