Theoretical Description of R–X⋯NH<sub>3</sub> Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion

Theoretical Description of R–X⋯NH<sub>3</sub> Halogen Bond Complexes: Effect of the R Group on the Complex Stability and Sigma-Hole Electron Depletion

In the present work, a number of R&#8722;X⋯NH<sub>3</sub> (X = Cl, Br, and I) halogen bonded systems were theoretical studied by means of DFT calculations performed at the &#969;B97XD/6-31+G(d,p) level of theory in order to get insights on the effect of the electron-donating or e...

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Bibliographic Details
Main Authors: Juan Zurita, Vladimir Rodriguez, Cesar Zambrano, Jose Ramón Mora, Luis Rincón, F. Javier Torres
Format: Article
Language:English
Published: MDPI AG 2020-01-01
Series:Molecules
Subjects:
sigma-hole
halogen bond
fermi-hole
conditional pair density
kullback–leibler divergence
Online Access:https://www.mdpi.com/1420-3049/25/3/530

Internet

https://www.mdpi.com/1420-3049/25/3/530

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