Armstrong Blake I, Willans Meg, Pearson Emma L, Becker Thomas, Hackett Mark J, Raiteri Paolo
School of Molecular and Life Sciences and Curtin Institute for Computation, Curtin University, PO Box U1987, Perth, Western Australia6845, Australia.
School of Molecular and Life Sciences and Curtin University, PO Box U1987, Perth, Western Australia6845, Australia.
ACS Phys Chem Au. 2023 Jan 12;3(2):157-166. doi: 10.1021/acsphyschemau.2c00055. eCollection 2023 Mar 22.
The conformational isomerism of disubstituted ethanes is a well-known concept that is part of every chemistry curriculum. Due to the species' simplicity, studying the (free) energy difference between the and isomers has been the testing ground of experimental and computational techniques, such as Raman and IR spectroscopy, quantum chemistry, and atomistic simulations. While students normally receive formal training in spectroscopic techniques during their early undergraduate years, computational methods often receive less attention. In this work, we revisit the conformational isomerism of 1,2-dichloroethane and 1,2-dibromoethane and design a hybrid computational and experimental laboratory for our undergraduate chemistry curriculum with a focus on introducing computational techniques as a complementary research tool to experimentation. We show how commonly available Raman spectrometers and atomistic simulations performed on desktop computers can be combined to study the conformational isomerism of disubstituted ethanes while discussing the advantages and limitations of the different approaches.
二取代乙烷的构象异构是一个广为人知的概念，是每个化学课程的一部分。由于该物种结构简单，研究顺式和反式异构体之间的（自由）能量差一直是拉曼光谱、红外光谱、量子化学和原子模拟等实验和计算技术的试验场。虽然学生通常在本科早期接受光谱技术的正规培训，但计算方法往往受到较少关注。在这项工作中，我们重新审视了1,2-二氯乙烷和1,2-二溴乙烷的构象异构，并为我们的本科化学课程设计了一个计算与实验相结合的实验室，重点是将计算技术作为实验的补充研究工具引入。我们展示了如何将常用的拉曼光谱仪和在台式计算机上进行的原子模拟结合起来，以研究二取代乙烷的构象异构，同时讨论不同方法的优缺点。
