Skip to main content
placeholder image

Superficial and Fundamental Correspondences in the Terahertz/IR (6-15 THz) Absorption Spectra of Aspirin and Benzoic Acid

Journal Article


Abstract


  • The terahertz absorption spectra of aspirin and benzoic acid have been measured in the range 200–500 cm–1 (6–15 THz). Density-functional theory (DFT) modeling has assigned fundamental vibrational modes to the observed absorption bands. Hydrogen bonds between the crystalline planes of aspirin resulted in better agreement between the experimental and modeled spectra than for benzoic acid. The similar structure of these two molecules suggests a similar absorption spectrum, which indeed was obtained experimentally. However, the detailed crystal structure and molecular differences result in some of the apparently common absorption bands being assigned to different vibrational modes through the DFT modeling. Thus, our study importantly reveals that even though crystalline forms of two similar molecules may have similar experimental terahertz spectra, the resemblance may be superficial rather than fundamental.

Publication Date


  • 2018

Citation


  • Lepodise, L. M., Horvat, J. & Lewis, R. A. (2018). Superficial and Fundamental Correspondences in the Terahertz/IR (6-15 THz) Absorption Spectra of Aspirin and Benzoic Acid. Journal Of Physical Chemistry A, 122 (34), 6886-6893.

Scopus Eid


  • 2-s2.0-85051108826

Number Of Pages


  • 7

Start Page


  • 6886

End Page


  • 6893

Volume


  • 122

Issue


  • 34

Place Of Publication


  • United States

Abstract


  • The terahertz absorption spectra of aspirin and benzoic acid have been measured in the range 200–500 cm–1 (6–15 THz). Density-functional theory (DFT) modeling has assigned fundamental vibrational modes to the observed absorption bands. Hydrogen bonds between the crystalline planes of aspirin resulted in better agreement between the experimental and modeled spectra than for benzoic acid. The similar structure of these two molecules suggests a similar absorption spectrum, which indeed was obtained experimentally. However, the detailed crystal structure and molecular differences result in some of the apparently common absorption bands being assigned to different vibrational modes through the DFT modeling. Thus, our study importantly reveals that even though crystalline forms of two similar molecules may have similar experimental terahertz spectra, the resemblance may be superficial rather than fundamental.

Publication Date


  • 2018

Citation


  • Lepodise, L. M., Horvat, J. & Lewis, R. A. (2018). Superficial and Fundamental Correspondences in the Terahertz/IR (6-15 THz) Absorption Spectra of Aspirin and Benzoic Acid. Journal Of Physical Chemistry A, 122 (34), 6886-6893.

Scopus Eid


  • 2-s2.0-85051108826

Number Of Pages


  • 7

Start Page


  • 6886

End Page


  • 6893

Volume


  • 122

Issue


  • 34

Place Of Publication


  • United States