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Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise (Journal Article)

By:

Jonathan P. Antle et al

Material type: Text

TextSeries: American Chemical Society, Volume 100, Issue 1Publication details: Washington, United States :American Chemical Society ,January 10, 2023Description: 355-360pISSN:

0021-9584

Subject(s):

DDC classification:

540.7

Online resources:

Click here to access online

Contents:

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Summary: Abstract:- A computational experiment investigating common organic chemistry mechanisms has been developed and implemented in a junior/senior-level physical chemistry laboratory course at two institutions. Students investigated various reactions that proceed via SN1, SN2, E1, and E2 mechanisms using hybrid Density Functional Theory (DFT). Our pre/post-assessments indicate that students at both institutions were able to better visualize and interpret the 3D representation of transition states, stepwise reaction mechanisms, and reaction coordinate diagrams of the aforementioned reactions.

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Holdings
Item type	Current library	Call number	Status	Date due	Barcode
Periodicals	RIE BPL Library	540.7 (Browse shelf(Opens below))	Not for loan

***______{For Hard Copy, Please visit Library.}________***

Abstract:-

A computational experiment investigating common organic chemistry mechanisms has been developed and implemented in a junior/senior-level physical chemistry laboratory course at two institutions. Students investigated various reactions that proceed via SN1, SN2, E1, and E2 mechanisms using hybrid Density Functional Theory (DFT). Our pre/post-assessments indicate that students at both institutions were able to better visualize and interpret the 3D representation of transition states, stepwise reaction mechanisms, and reaction coordinate diagrams of the aforementioned reactions.

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Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise (Journal Article)

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