Measuring the Microwave Spectrum of 3,4-Difluorophenol
School Name
South Carolina Governor's School for Science and Mathematics
Grade Level
12th Grade
Presentation Topic
Chemistry
Presentation Type
Mentored
Abstract
This study measured the microwave spectrum of the chemical 3,4-difluorophenol in order to determine the structure of the molecule. The microwave spectrum of 3,4-difluorophenol was measured in the range of 8-18 GHz using a chirped microwave pulse. 10,000 averages were taken for each frequency range. Density functional theory calculations were performed using Gaussian 03W in order to obtain the predicted rotational spectra of the compound. Gaussian yielded three rotational constants, A, B, and C for 3,4-difluorophenol, whose values are 3071.31 MHz, 1301.36 MHz, and 914.84 MHz, respectively. These values measure the chemical’s resistance to rotational motion. The distortion constants, which measure the flexibility of the chemical, were also computed. For the analysis of the spectrum the software programs SPCAT and SPFIT were used to determine rotational constants from the experimental data. This study was able to successfully analyze the experimental values of A, B and C whose values are 3079.42, 1307.43, and 917.84 MHz, respectively, as well as the distortion constants of the chemical. The overall RMS error of the predicted values and measured values is 0.000654 MHz.
Recommended Citation
Bruss, Nathaniel and Devarapali, Akhil, "Measuring the Microwave Spectrum of 3,4-Difluorophenol" (2022). South Carolina Junior Academy of Science. 107.
https://scholarexchange.furman.edu/scjas/2022/all/107
Location
HSS 202
Start Date
4-2-2022 9:45 AM
Presentation Format
Oral Only
Group Project
Yes
Measuring the Microwave Spectrum of 3,4-Difluorophenol
HSS 202
This study measured the microwave spectrum of the chemical 3,4-difluorophenol in order to determine the structure of the molecule. The microwave spectrum of 3,4-difluorophenol was measured in the range of 8-18 GHz using a chirped microwave pulse. 10,000 averages were taken for each frequency range. Density functional theory calculations were performed using Gaussian 03W in order to obtain the predicted rotational spectra of the compound. Gaussian yielded three rotational constants, A, B, and C for 3,4-difluorophenol, whose values are 3071.31 MHz, 1301.36 MHz, and 914.84 MHz, respectively. These values measure the chemical’s resistance to rotational motion. The distortion constants, which measure the flexibility of the chemical, were also computed. For the analysis of the spectrum the software programs SPCAT and SPFIT were used to determine rotational constants from the experimental data. This study was able to successfully analyze the experimental values of A, B and C whose values are 3079.42, 1307.43, and 917.84 MHz, respectively, as well as the distortion constants of the chemical. The overall RMS error of the predicted values and measured values is 0.000654 MHz.
