New Perspectives in Science Education

Edition 12

Accepted Abstracts

Molecular Modeling: a Tool to Understand Reactivity of Heterocyclic Compounds Effectively

Rupa Madyal, Chemistry Department, S.I.W.S. Collge, Wadala, Mumbai (India)


‘Heterocyclic chemistry’ is one of the important topics in organic chemistry that are integral to any chemistry syllabus as, heterocycles make up an exceedingly important class of compounds and have a wide range of applications. They are of particular interest in medicinal chemistry as drugs and most vitamins. Many pigments and dyestuff have heterocyclic structure. Almost all the organic compounds we know are heterocycles.

The students are oblivious to the physical aspects of chemical reactions, i.e.  orientation of molecules and transfer of electrons during the course of a reaction. Due to enormous diversity of structures it is difficult for the students to understand reactivity; as a consequence, students resort to memorization.

Thinking about structures in three dimensions help students to enhance their understanding of structure and reactivity of heterocyclic compounds. This paper is aimed to teach the fundamental reactivity of heterocycles to the undergraduate and post graduate students using Molecular Modeling (MM), which is computer based method. MM helps student to understand the change in the reactivity by structural variations by analysing sophisticated structural details.. Visualization of geometry, orientation, atomic charge, electrostatic isosurface, etc. will be helpful in understanding theory and grasping concepts more effectively. This approach not only enhances learning reactions but also helps to hold student interest in learning difficult concepts in reaction mechanism presented in the lecture part of the course. Students can gain a more complete and correct understanding of structure, bonding and reactivity.

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