High-resolution Infrared Spectroscopy of the v18 and v26 Bands of Trans-1,3-pentadiene

Authors

Minh Tran, Connecticut CollegeFollow

Document Type

Honors Paper

Advisor

Jacob Stewart

Publication Date

2018

Abstract

A high-resolution absorbance spectrum of trans-1,3-pentadiene was obtained using a quantum cascade laser-based spectrometer. All spectra were calibrated using a methanol reference spectrum generated by SpectraPlot using the HITRAN Database. The frequency uncertainty is estimated as 0.002 cm^-1. Two peaks at 976.69 and 1003.50 cm^-1 were assigned to ν₁₈ and ν₂₆ bands respectively. Supporting calculations of the anharmonic vibrational frequencies and rotational constants were performed at the MP2/cc-pVTZ level of theory. Two specific motions were assigned to the vibrational modes ν₁₈ and ν₂₆. A spectrum of the ν₂₆ band was simulated to assign specific transitions to satellite bands of ν26, which include multiple Q-branch peaks at the region of 984-999 cm^-1 and 1009-1015 cm^-1. A strong peak at 1002.10 cm^-1 was assigned to a hot band of the ν₂₆ transition.

Recommended Citation

Tran, Minh, "High-resolution Infrared Spectroscopy of the v18 and v26 Bands of Trans-1,3-pentadiene" (2018). Chemistry Honors Papers. 20.
https://digitalcommons.conncoll.edu/chemhp/20