000			02317nam a22002057a 4500
005			20240117111558.0
008			240116b ||||| |||| 00| 0 eng d
022			_a0021-9584
100			_aPelter, Michael W.
245			_aComputational Investigation of Isotopic Labeling _b: A Pandemic Inspired Activity (Journal Article)
260			_aWashington DC _b: American Chemical Society _c, 2023
300			_a3677–3682p.
440			_aJournal of Chemical Society _v, Volume 100: Number 9, September 2023
505			_a***______{For Hard Copy, Please visit Library.}________***
520			_aAbstract: A cornerstone activity in undergraduate organic laboratories revolves around students running instrumental analysis on their products and interpreting their spectra. They are left to link the theory they have learned in lecture to practical spectral interpretation. Students often memorize benchmark interpretations of peaks, such as the broad alcohol absorbance in infrared spectroscopy (IR). However, students often do not correlate the absorbance frequency to the actual vibrational mode. Given more nuanced spectra to interpret, like the difference between a hydrogen and a deuterium on an alcohol, students often miss the differences between the spectra. The GAMESS computational software package accessed through the Web interface ChemCompute is successfully used by students here to generate IR spectra of different isotopically labeled alcohols. This Web-based portal provides multiple benefits to the students: (1) The computational software is accessible through any browser on most common operating systems (including Chromebooks), (2) generating IR spectra for multiple products allows students to predict differences in spectra to compare to their actual IR data reinforcing prediction in the scientific method, and (3) the software links the differences in isotopes to structural vibrational modes visualized in the software allowing students to link theory to practice in spectral interpretation.
650			_a Organic Chemistry| Inquiry-Based Discovery Learning| Computational Chemistry| IR Spectroscopy| Isotopes
700			_aPelter, Libbie S. W. | Dinga, Phillip I. | Ernst, Nicholas E. | Schultz, Madison L.
856			_uhttps://doi.org/10.1021/acs.jchemed.3c00115
942			_cPER
999			_c45305 _d45304