Find Symmetry in Molecules: NMR Spectra & 3D Structures

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    Molecules Symmetry
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Discussion Overview

The discussion centers around methods for identifying symmetry in molecules to determine equivalent nuclei in NMR spectra. Participants explore the challenges posed by larger molecules and the transition from 2D to 3D structural representations.

Discussion Character

  • Exploratory, Technical explanation, Conceptual clarification

Main Points Raised

  • One participant inquires about general methods for finding symmetry in molecules, particularly in the context of NMR spectra.
  • Another participant introduces the concept of point group symmetry as a relevant idea.
  • A different participant expresses difficulty in understanding point group symmetry due to the mathematical symbols involved.
  • One participant suggests that learning group theory with a focus on spectroscopic applications, such as NMR, should begin with the CNPI group, recommending the book "Molecular Symmetry and Spectroscopy" by Bunker and Jensen.
  • Another participant agrees with the recommendation of the book and suggests an alternative resource, chapter 12 of D. A. McQuarrie's "Physical Chemistry: A Molecular Approach," for a more accessible overview.

Areas of Agreement / Disagreement

Participants express agreement on the value of the recommended books for understanding molecular symmetry and its applications, but there is no consensus on the initial approach to learning group theory or the accessibility of point group symmetry.

Contextual Notes

There are indications of varying levels of familiarity with mathematical concepts related to symmetry, which may affect participants' ability to engage with the topic fully.

Who May Find This Useful

Individuals interested in molecular symmetry, NMR spectroscopy, and group theory, particularly those seeking resources for learning these concepts at different levels of complexity.

Big-Daddy
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What is the general method for finding symmetry in molecules which would allow you to find which nuclei are equivalent in an NMR spectrum?

I know it sounds vague but it seems inevitable. Any good guides on the Internet would be great. My main issue is with larger molecules whose structures are drawn in 2D, and virtually any 3D structure (e.g. adamantane).
 
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Are you familiar with the idea of point group symmetry?
 
No. And looking it up leads to a list of mathematical symbols that I cannot hope to understand on my own.
 
Personally I think the proper way to learn group theory, especially with hindsight of spectroscopic applications like NMR, is to start from the CNPI group. The classic book on that topic, with many exercises is Bunker and Jensen, Molecular Symmetry and Spectroscopy.
See also
http://www.ptc.uni-wuppertal.de/team/hochschullehrer/prof-per-jensen-phd.html
 
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I fully agree with DrDu recommendation. That book is comprehensive and avilable from Dover Publication with a reasonable price.
But for a quick and easy to follow overview on the undergraduate level, you can consult chapter 12 in D. A. McQuarrie "physical chemistry a molecular approach."
 

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