C-NMR analysis on the molecule hexaphenylbenzene.

Chemistry
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ISBN:9781305957404
Author:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
Publisher:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
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Help needed with the following C-NMR analysis on the molecule hexaphenylbenzene.

Note: we can assume the ispo carbons for the central ring are downfield of those of the subtitients. "Ipso" standing for the aromatic carbon to which a susbstituent is attached.

Thank you in advance!

### Analysis of Collected NMR Data for a Polycyclic Aromatic Hydrocarbon

**NMR Spectrum Analysis:**

The compound under analysis is a polycyclic aromatic hydrocarbon, and each carbon atom in the molecule is labeled numerically for identification in the NMR spectrum. 

Key details:
- **NMR nuclei observed:** \(^{13}\)C
- **Solvent:** CDCl\(_3\)
- **NMR field strength:** 400 MHz

**Molecular Structure:**

The molecular diagram depicts a complex structure composed of interconnected benzene rings. Each carbon atom in these rings is distinctly numbered from 1 to 42, allowing for precise identification in the \(^{13}\)C NMR spectrum. This detailed labeling helps in determining the chemical environment of each carbon, crucial for a thorough interpretation of the NMR data.

#### Description of Diagram:

1. **Interconnected Benzene Rings:**
   - The molecule consists of multiple benzene rings fused together, forming a larger polycyclic aromatic structure.
   - Numbering is done such that each carbon atom in the entire structure is uniquely identified from 1 to 42.

2. **Region-wise Breakdown:**
   - **Top-left Region:** Carbons 1 to 6 make up the first benzene ring.
   - **Top-right Region:** Another benzene ring consisting of carbons 7 to 13 is connected.
   - **Middle Region:** The central core with interconnected aromatic rings includes carbons 14 to 23.
   - **Bottom Regions:** Additional benzene rings extend the structure, incorporating carbons 24 to 42, forming a complete polycyclic arrangement.

#### Experimental Conditions:

- **NMR Nuclei Observed:**
  - The NMR analysis focuses on \(^{13}\)C nuclei, which provides detailed information about the carbon atoms in the aromatic structure.
  
- **Solvent:**
  - CDCl\(_3\) (Deuterated chloroform) is used as the solvent, which is common in NMR spectroscopy due to its ability to dissolve organic substances readily and its low reactivity concerning \(^{13}\)C NMR.
  
- **Field Strength:**
  - The NMR data was collected at a 400 MHz field strength, ensuring high-resolution spectral data for accurate chemical shift determination.

This comprehensive breakdown and structural explanation serve as an invaluable resource for students and researchers involved in the study
Transcribed Image Text:### Analysis of Collected NMR Data for a Polycyclic Aromatic Hydrocarbon **NMR Spectrum Analysis:** The compound under analysis is a polycyclic aromatic hydrocarbon, and each carbon atom in the molecule is labeled numerically for identification in the NMR spectrum. Key details: - **NMR nuclei observed:** \(^{13}\)C - **Solvent:** CDCl\(_3\) - **NMR field strength:** 400 MHz **Molecular Structure:** The molecular diagram depicts a complex structure composed of interconnected benzene rings. Each carbon atom in these rings is distinctly numbered from 1 to 42, allowing for precise identification in the \(^{13}\)C NMR spectrum. This detailed labeling helps in determining the chemical environment of each carbon, crucial for a thorough interpretation of the NMR data. #### Description of Diagram: 1. **Interconnected Benzene Rings:** - The molecule consists of multiple benzene rings fused together, forming a larger polycyclic aromatic structure. - Numbering is done such that each carbon atom in the entire structure is uniquely identified from 1 to 42. 2. **Region-wise Breakdown:** - **Top-left Region:** Carbons 1 to 6 make up the first benzene ring. - **Top-right Region:** Another benzene ring consisting of carbons 7 to 13 is connected. - **Middle Region:** The central core with interconnected aromatic rings includes carbons 14 to 23. - **Bottom Regions:** Additional benzene rings extend the structure, incorporating carbons 24 to 42, forming a complete polycyclic arrangement. #### Experimental Conditions: - **NMR Nuclei Observed:** - The NMR analysis focuses on \(^{13}\)C nuclei, which provides detailed information about the carbon atoms in the aromatic structure. - **Solvent:** - CDCl\(_3\) (Deuterated chloroform) is used as the solvent, which is common in NMR spectroscopy due to its ability to dissolve organic substances readily and its low reactivity concerning \(^{13}\)C NMR. - **Field Strength:** - The NMR data was collected at a 400 MHz field strength, ensuring high-resolution spectral data for accurate chemical shift determination. This comprehensive breakdown and structural explanation serve as an invaluable resource for students and researchers involved in the study
### NMR Spectrum Analysis

#### 1. NMR Spectrum Graph

The graph presented here is a Nuclear Magnetic Resonance (NMR) spectrum. The x-axis represents the chemical shift (δ) in Parts Per Million (PPM), ranging from 0 to 140 PPM. The y-axis represents the intensity of the signals.

Key Features:
- Multiple peaks are observed between 120 and 140 PPM.
- A significant peak is observed near 80 PPM with a higher intensity.
- Each peak in the spectrum corresponds to a different chemical environment of carbons in the sample molecule.

#### 2. Tabulated Data for Chemical Shifts

Below the graph, a table is provided that lists the specific chemical shifts (δ) in PPM and their corresponding assignments, which are currently left blank.

| δ (ppm) | Assignment |
|---------|------------|
| 76.98   |            |
| 77.12   |            |
| 77.26   |            |
| 127.67  |            |
| 127.90  |            |
| 129.22  |            |
| 133.41  |            |
| 134.60  |            |

### Explanation

This NMR analysis is likely undertaken to identify the structural components of an unknown sample by matching the observed chemical shifts with known shifts from reference chemicals or predicted shifts from molecular modeling. Each distinct peak corresponds to a unique carbon environment in the organic structure being analyzed.

### Practical Application

Understanding and interpreting NMR spectra is crucial in organic chemistry for:
- Structure elucidation of organic compounds.
- Determining the purity of a sample.
- Understanding molecular dynamics and conformations.

For further study, students can practice by analyzing similar spectra and making assignments to each chemical shift based on standard NMR charts or software predictions.
Transcribed Image Text:### NMR Spectrum Analysis #### 1. NMR Spectrum Graph The graph presented here is a Nuclear Magnetic Resonance (NMR) spectrum. The x-axis represents the chemical shift (δ) in Parts Per Million (PPM), ranging from 0 to 140 PPM. The y-axis represents the intensity of the signals. Key Features: - Multiple peaks are observed between 120 and 140 PPM. - A significant peak is observed near 80 PPM with a higher intensity. - Each peak in the spectrum corresponds to a different chemical environment of carbons in the sample molecule. #### 2. Tabulated Data for Chemical Shifts Below the graph, a table is provided that lists the specific chemical shifts (δ) in PPM and their corresponding assignments, which are currently left blank. | δ (ppm) | Assignment | |---------|------------| | 76.98 | | | 77.12 | | | 77.26 | | | 127.67 | | | 127.90 | | | 129.22 | | | 133.41 | | | 134.60 | | ### Explanation This NMR analysis is likely undertaken to identify the structural components of an unknown sample by matching the observed chemical shifts with known shifts from reference chemicals or predicted shifts from molecular modeling. Each distinct peak corresponds to a unique carbon environment in the organic structure being analyzed. ### Practical Application Understanding and interpreting NMR spectra is crucial in organic chemistry for: - Structure elucidation of organic compounds. - Determining the purity of a sample. - Understanding molecular dynamics and conformations. For further study, students can practice by analyzing similar spectra and making assignments to each chemical shift based on standard NMR charts or software predictions.
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