Speaker
Description
Herein we describe a program written in Python programming language that employs a simple complete-search algorithm for determining the geometry of a lanthanide-substrate (LS) complex. The program can be used as a work project in an introductory programming course for chemistry students to illustrate the concepts such as decision-making, repetition, functions, lists, file reading, and data visualization. Students are presented with the problem to determine the position of a lanthanide ion in an LS complex by using the results of the NMR titration experiment of menthol with Eu(fod)3. The problem is subdivided into several stages: 1) assignment of the 1H NMR shifts in the menthol molecule; 2) determination of Δδ values for each proton; 3) molecular modeling of menthol; 4) writing a Python program that would calculate the Eu position which gives the best correlation with the experimental data. This project should not only improve the coding and problem-solving skills of the students but also offer them an opportunity to practice their NMR elucidation technique.
This work was supported by the Ministry of Science, Technological Development and Innovations of the Republic of Serbia (Contract Number 451-03-47/2023-01/ 200124).
Keywords: Graduate Education, Organic Chemistry, Computer-Based Learning, Problem Solving, Computational Chemistry, NMR Spectroscopy
