Substituent Effects
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Author(s):  
玉轩 李 ◽  
Keke Ding ◽  
Haozhong Wu ◽  
Qing Wan ◽  
Yao Ma ◽  
...  

Recently, some discovery based on non-radiative decay process leading to photodynamic therapy or photothermal therapy has become an attaching hotspot, and how to achieve better performance is becoming important in...


2021 ◽  
Author(s):  
Croix Laconsay ◽  
Tyler Rho ◽  
Dean Tantillo

Hyperconjugation/conjugation through-bond stereoelectronic effects were studied with density functional theory (DFT) in the context of 3-azabicyclo[3.3.1]nonanes to unravel puzzling differences in reactivity between a vinylogous chloride (4) and a vinylogous ester (5). These compounds—whose structures differ only by one substituent—were found to display strikingly different reactivities in hydrochloric acid by Risch and co-workers (J. Am. Chem. Soc. 1991, 113, 9411–9412). Computational analyses of substituent effects, noncovalent interactions, natural bond orbitals, isodesmic reactions, and hydration propensities lead to a model for which the role of remote, through-bond stereoelectronic effects is key to explaining 4 and 5’s diverging reactivity.


Author(s):  
Preston R. Hoobler ◽  
Nery Villegas-Escobar ◽  
Justin M. Turney ◽  
Alejandro Toro-Labbé ◽  
Henry F. Schaefer

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