IR absorption spectra for common polyfluorides in food and pharmaceutical production using density functional theory

S. Wallace; S. G. Lambrakos; L. Massa

doi:10.1117/12.3012941

7 June 2024 IR absorption spectra for common polyfluorides in food and pharmaceutical production using density functional theory

S. Wallace, S. G. Lambrakos, L. Massa

Author Affiliations +

Proceedings Volume 13056, Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXV; 130561G (2024) https://doi.org/10.1117/12.3012941
Event: SPIE Defense + Commercial Sensing, 2024, National Harbor, Maryland, United States

Conference Poster

Abstract

Vibrational absorption spectra are presented for isolated molecules of some common polyfluorides, present in food and pharmaceutical production, which are calculated using density function theory (DFT). This study further demonstrates using DFT for characterizing IR-spectral features of substances within the environment. DFT calculated absorption spectra of isolated molecules represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for calculating the infrared (IR) spectra presented here. DFT calculated spectra can be used to construct templates, which are for spectral-feature comparison, and thus detection of spectral-signature features associated with target materials.

(2024) Published by SPIE. Downloading of the abstract is permitted for personal use only.

Citation Download Citation

S. Wallace, S. G. Lambrakos, and L. Massa "IR absorption spectra for common polyfluorides in food and pharmaceutical production using density functional theory", Proc. SPIE 13056, Chemical, Biological, Radiological, Nuclear, and Explosives (CBRNE) Sensing XXV, 130561G (7 June 2024); https://doi.org/10.1117/12.3012941

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available