Class
Article
College
College of Science
Department
Chemistry and Biochemistry Department
Faculty Mentor
Steve Scheiner
Presentation Type
Poster Presentation
Abstract
Polycyclic Aromatic Hydrocarbons (PAHs) are an interest of both astrochemists and environmental chemists. PAHs are of interest to astrochemists since these organic molecules can be found in a lot of different materials such as meteorites or interplanetary dust. These molecules are detected by using a range of spectra from UV to Infrared Spectroscopy, which measures the vibrations within a molecule. Since the molecules are so far away, using spectroscopy methods can help identify these molecules since gathering samples is nearly impossible with current technology. These molecules are also of concern to environmental chemists since these molecules are often formed by organic material burning and are considered a form of contamination in the environment. Because of this, chemists need easy to use methods to quickly identity this contamination. Whether in regards to the environment or space, easy detection of these molecules is necessary for researchers to continue this work. But with substituted PAHs, depending on where the substitution is on the ring can change the IR spectra recorded. Using the program Gaussian 09 to optimize molecules, these differences can be parsed out and identified. A M062X density function was used with a 6-311+G** basis set for the molecule optimization. The goal of categorizing these differences is to understand how substitutions change the way a molecule vibrates and change how we are able to record them. By using computational methods, such as with Gaussian 09, a better idea of what to look for with identifiers in IR spectra is achieved.Presentation Time: Wednesday, 1-2 p.m.
Location
Logan, UT
Start Date
4-12-2021 12:00 AM
Included in
A Computational Study of Substituted Polycyclic Aromatic Hydrocarbons (PAHs)
Logan, UT
Polycyclic Aromatic Hydrocarbons (PAHs) are an interest of both astrochemists and environmental chemists. PAHs are of interest to astrochemists since these organic molecules can be found in a lot of different materials such as meteorites or interplanetary dust. These molecules are detected by using a range of spectra from UV to Infrared Spectroscopy, which measures the vibrations within a molecule. Since the molecules are so far away, using spectroscopy methods can help identify these molecules since gathering samples is nearly impossible with current technology. These molecules are also of concern to environmental chemists since these molecules are often formed by organic material burning and are considered a form of contamination in the environment. Because of this, chemists need easy to use methods to quickly identity this contamination. Whether in regards to the environment or space, easy detection of these molecules is necessary for researchers to continue this work. But with substituted PAHs, depending on where the substitution is on the ring can change the IR spectra recorded. Using the program Gaussian 09 to optimize molecules, these differences can be parsed out and identified. A M062X density function was used with a 6-311+G** basis set for the molecule optimization. The goal of categorizing these differences is to understand how substitutions change the way a molecule vibrates and change how we are able to record them. By using computational methods, such as with Gaussian 09, a better idea of what to look for with identifiers in IR spectra is achieved.Presentation Time: Wednesday, 1-2 p.m.