Hyperconjugative Effect on the Electronic Wavefunctions of Ethanol
Xiangjun Chen (*), Fang Wu, Mi Yan, Hai-Bei Li, Shan Xi Tian*, Xu, Shan, Kedong Wang, Zhongjun Li, and Kezun Xu
TL;DR
This paper investigates how hyperconjugation influences the electron wavefunctions of ethanol's conformers, revealing differences in HOMO symmetries through experimental and computational analyses.
Contribution
It provides new insights into hyperconjugation's effect on electron wavefunctions using electron momentum spectroscopy and NBO analysis.
Findings
Different HOMO symmetries in ethanol conformers
Hyperconjugation affects electron delocalization
Experimental validation of theoretical predictions
Abstract
Hyperconjugation is a basic conception of chemistry. Its straightforward effect is exhibited by the spatial delocalization characteristics of the electron density distributions or wavefunctions. Such effects on the electron wavefunctions of the highest-occupied molecular orbitals (HOMO) of two ethanol conformers are demonstrated with electron momentum spectroscopy together with natural bond orbital analyses, exhibiting the distinctly different symmetries of the HOMO wavefunctions in momentum space.
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Taxonomy
TopicsAdvanced Chemical Physics Studies · Spectroscopy and Quantum Chemical Studies · Photochemistry and Electron Transfer Studies