Theoretical calculations and vibrational potential energy surface of 4-silaspiro(3,3)heptane

Ocola, Esther J.; Medders, Cross; Meinander, N.; Laane, Jaan

doi:10.1063/1.4871364

Cited by 3 publications

(2 citation statements)

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“…More recently, we reported the two-dimensional PES for the two ring-puckering vibrations of 4-silaspiro [3.3]heptane (SSH). 18 The calculated quantum states, wave functions, and predicted spectra were reported. For SSH, the PES has the form of eq 1 but does not require the x 1 x 2 term.…”

Section: ■ Introductionmentioning

confidence: 99%

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Vibrational Spectra, Theoretical Calculations, and Two-Dimensional Potential Energy Surface for the Ring-Puckering Vibrations of 2,4,7-Trioxa[3.3.0]octane

Chun

Meinander

Villarreal³

et al. 2014

J. Phys. Chem. A

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2,4,7-Trioxa[3.3.0]octane (247TOO) is an unusual bicyclic molecule which can exist in four different conformational forms which are determined by the directions of the two ring- puckering motions. The vibrational assignments of 247TOO have been made based on its infrared and Raman spectra and theoretical density functional theory (DFT) calculations. The two ring-puckering motions (in-phase and out-of-phase) were observed in the Raman spectra of the liquid at 249 and 205 cm(-1) and these values correspond well to the DFT values of 247 and 198 cm(-1). Ab initio calculations were utilized to calculate the structures and conformational energies for the four energy minima and the barriers to interconversion and the data was utilized to generate a two-dimensional potential energy surface (PES) for the two ring-puckering motions. The resulting quantum state energies for this PES were then calculated in order to better understand the patterns that are produced when the PES has four energy minima at different energy values. The wave functions corresponding to the different quantum states were also calculated. The NMR spectrum of 247TOO showed the presence of the two lowest energy conformations, consistent with the results of the ab initio calculations.

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Section: ■ Introductionmentioning

confidence: 99%

“…The complex nature of the ring-puckering quantum states and the resulting spectra were analyzed in detail. More recently, we reported the two-dimensional PES for the two ring-puckering vibrations of 4-silaspiro[3.3]heptane (SSH) . The calculated quantum states, wave functions, and predicted spectra were reported.…”

Section: Introductionmentioning

confidence: 99%