Abstract

The inelastic neutron scattering (INS) spectrum of [1.1.1.1]-pagodane is presented through 1600 cm −1. The INS spectrum is divisible into a region of well-resolved vibrational features (200–750 cm −1) and a second region of overlapping transitions (750–1600 cm −1) that contains the majority of all molecular modes. Comparison of the INS spectrum with a B3LYP/6-31G** calculation for the isolated molecule reveals notable differences in several low frequency modes while generally agreeing at higher frequency. Periodic density functional theory (DFT) calculations are employed to determine whether intermolecular interactions are the origin of these differences between the B3LYP/6-31G** and INS spectra.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.