The Role of Hyperconjugation on the Structure and C–H Stretching Frequencies of 3,3′-Ethane-1,2-diyl- bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC): An X-Ray Structure and Vibrational Study

@inproceedings{Rivera2018TheRO,
  title={The Role of Hyperconjugation on the Structure and C–H Stretching Frequencies of 3,3′-Ethane-1,2-diyl- bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC): An X-Ray Structure and Vibrational Study},
  author={Augusto Rivera and Juan Manuel Florez Uribe and Jaime R{\'i}os-Motta and Michael Bolte},
  year={2018}
}
Structural and vibrational studies have been carried out for the most stable conformer of 3,3′-ethane-1,2-diyl-bis-1,3,5-triazabicyclo[3.2.1]octane (ETABOC) at the DFT/B3LYP/6-31G(dp) level using the Gaussian 03 software. In light of the computed vibrational parameters, the observed IR Bolhmann bands for the C2V, C2, and Ci symmetrical structures of ETABOC have been analyzed. Hyperconjugative interaction was done by Natural Bond Orbital Analysis. Interpretation of hyperconjugative interaction… CONTINUE READING
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References

Publications referenced by this paper.
SHOWING 1-10 OF 33 REFERENCES

Crystal structure refinement with SHELXL

  • Acta crystallographica. Section C, Structural chemistry
  • 2015
VIEW 2 EXCERPTS

Structure validation in chemical crystallography

  • Acta crystallographica. Section D, Biological crystallography
  • 2009
VIEW 1 EXCERPT

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