Vibrational spectra, theoretical calculations, and two-dimensional potential energy surface for the ring-puckering vibrations of 2,4,7-trioxa[3.3.0]octane.

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.

Infrared and Raman spectra, theoretical calculations, conformations, and two-dimensional potential energy surface of 2-cyclopenten-1-one ethylene ketal.

The infrared and Raman spectra of the bicyclic spiro molecule 2-cyclopenten-1-one ethylene ketal (CEK) have been recorded. Density functional theory (DFT) calculations were used to compute the theoretical spectra, and these agree well with the experimental spectra. The structures and conformational energies for the two pairs of conformational minima, which can be defined in terms of ring-bending (x) and ring-twisting (τ) vibrational coordinates, have also been calculated.

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

Theoretical computations have been carried out on 4-silaspiro(3,3)heptane (SSH) in order to calculate its molecular structure and conformational energies. The molecule has two puckered four-membered rings with dihedral angles of 34.2° and a tilt angle of 9.

Fluorescence and ultraviolet absorption spectra and structure of coumaran and its ring-puckering potential energy function in the S1(pi,pi*) excited state.

The fluorescence excitation (jet cooled), single vibrational level fluorescence, and the ultraviolet absorption spectra of coumaran associated with its S1(pi,pi*) electronic excited state have been recorded and analyzed. The assignment of more than 70 transitions has allowed a detailed energy map of both the S0 and S1 states of the ring-puckering (nu45) vibration to be determined in the excited states of nine other vibrations, including the ring-flapping (nu43) and ring-twisting (nu44) vibrations. Despite some interaction with nu43 and nu44, a one-dimensional potential energy function for the ring puckering very nicely predicts the experimentally determined energy level spacings.