DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral <i>closo</i> Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability

DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral <i>closo</i> Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability

Modern computational protocols based on the density functional theory (DFT) infer that polyhedral <i>closo</i> ten-vertex carboranes are key starting stationary states in obtaining ten-vertex cationic carboranes. The rearrangement of the bicapped square polyhedra into decaborane-like sha...

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Bibliographic Details
Main Authors: Michael L. McKee, Jan Vrána, Josef Holub, Jindřich Fanfrlík, Drahomír Hnyk
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Molecules
Subjects:
carboranes
N-heterocyclic carbenes
cations
DFT
reaction pathways
Online Access:https://www.mdpi.com/1420-3049/28/8/3645

Internet

https://www.mdpi.com/1420-3049/28/8/3645

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