Vibrational frequencies and structural determination of cycloheptatriene

Jensen, James O.

doi:10.1016/j.theochem.2004.11.048

Journal of Molecular Structure: THEOCHEM

2005

DOI: 10.1016/j.theochem.2004.11.048

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Vibrational frequencies and structural determination of cycloheptatriene

James O. Jensen¹

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2020

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The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

Palmer

Aitken

Coreno

et al. 2020

The Journal of Chemical Physics

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data (left) with spectra simulated using the values in Table II (right) SM4: 60 Mz simulation of H2-H5 signals using values in Table II (left) compared with experimental spectrum reproduced from Ref. 19 (right) SM5. The singly occupied molecular orbital of the 1 2 A / state, which is much more compact than the ground state, with higher bow and stern angles. SM6. The transition state for thermal interconversion of CHT to NCD. SM7. The HOMO for the transition state for thermal interconversion of CHT to NCD. SM8. MP3 and MP4SDQ harmonic vibrational frequencies for CHT compared with anharmonic values at the MP2 level, including rotational constants for the vibrationally excited states, some of which are present in the microwave spectrum. SM9. The singly occupied molecular orbital of the 1 2 A / state, which is much more compact than the ground state, with higher bow and stern angles. SM10. MP4SDQ harmonic vibrational frequencies for 1 2 A / state of CHT. SM11. The X 2 A // surface as a function of the two dihedral angles chosen. See main Paper. SM12. A 2-dimensional representation of SM11, showing the regular pattern generated as the G-16 'scan' process occurs. See main text for details. SM13. The avoided crossing under C 1 symmetry of the 2 A / and 2 A // states in C S symmetry.

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The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

Palmer

Aitken

Coreno

et al. 2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

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Vibrational frequencies and structural determination of cycloheptatriene

Cited by 1 publication

References 37 publications

The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

The ground and ionic states of cyclohepta-1,3,5-triene and their relationship to norcaradiene states: New 1H and 13C NMR spectra and analysis of a new experimental photoelectron spectrum by ab initio methods

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