TY  - BOOK
AU  - Jonathan P. Antle et al ...
TI  -  Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise: (Journal Article) 
T2  - American Chemical Society, Volume 100, Issue 1
SN  - 0021-9584
U1  - 540.7 
PY  - 0000///,January 102023///
CY  - Washington, United States
PB  - :American Chemical Society
KW  - Third-Year Undergraduate
KW  - Fourth-Year Undergraduate
KW  - Organic Chemistry Physical Chemistry
KW  - Computer-Based Learning
KW  - Computational Chemistry
KW  - Mechanisms of Reactions
KW  - Quantum Chemistry
N1  - ***______{For Hard Copy, Please visit Library.}________***
N2  - 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.


UR  -  https://doi.org/10.1021/acs.jchemed.2c00935
ER  -