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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 20 (2015) pp 332-334

A Computational Question-Driven Exercise on IR Theory

Dinty J. Musk Jr.*

Department of Natural Sciences, Ohio Dominican University, 1216 Sunbury Road, Columbus, Ohio, USA 43219,
Received October 3, 2014. Accepted January 20, 2015.

Published: 18 November 2015

Abstract. A computational exercise for the sophomore organic chemistry sequence is described wherein many of the core principles giving rise to the characteristic vibrational frequencies of organic functional groups are explored. The effects of bond order, hybridization, conjugation, hydrogen bonding, and reduced mass on resultant vibrational frequency are derived through computational experiments conducted by students in a question-driven inductive exercise. The exercise also has students perform a scalar correction to improve the accuracy of computational predictions for the vibrational frequency of an amide carbonyl stretch. Students are thus presented with both a suitable introduction to the predictive power of computational chemistry and the use of computationally-generated data to learn the theory underlying infrared spectroscopy. The exercise in suitable form for distribution to students and an instructor’s guide with a complete answer set for the exercises are included.

Key Words: Computers in Chemistry; organic chemistry; computational; infrared spectroscopy; WebMO

(*) Corresponding author. (E-mail:

Article in PDF format (28 KB) HTML format

Supporting Materials:

Two documents are provided as supplements to this manuscript. They are: 1) the computational exercise in a form ready to be distributed to students and 2) an instructor’s answer key with a complete answer set for the exercise. (593 KB)

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