PYTHON PROGRAM FOR STRUCTURE AND MOLECULAR FORMULA OF ORGANIC COMPOUNDS: AN ALTERNATIVE THEORETICAL APPROACH

Abstract

A chemist always desires the automation of a chemistry laboratory as it reduces their workload by minimizing the time, energy, and effort. Automation when coupled with artificial intelligence is the need in today’s era as it gives more flexibility and power to the chemist. Using computer programs for a large number of such operations would further ease out these tasks as the desired objectives may be achieved with the click of a mouse. In this research article, the Python program has been used to arrive at the empirical and molecular formulas of some compounds. Python code has also been written for some compounds and their 2D and 3D structures drawn henceforth. With the introduction of Python language at the undergraduate level, this paper would allow chemistry students to make use of Python in organic chemistry as well. As a result, the chemistry students will be able to use the Python program for verification and classroom-based structure determination of various organic compounds. The students thus gain access and become equipped with computational skills that will be helpful in the modern world and can utilize the Python code as an alternative theoretical approach for these operations. While Python provides valuable computational tools, integrating thematic chemistry and new methodologies is crucial for advancing structural analysis. This approach enhances the depth and applicability of theoretical models beyond basic calculations. This paper is a perfect amalgamation of computer programming with organic chemistry and is an attempt to equip the chemists to do the above-mentioned operations theoretically from their desks.