On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study

On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study

In this manuscript, we combined DFT (Density Functional Theory) calculations (BP86-D3/def2-TZVP level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the role of halogen–halogen interactions in the crystal structure of fullerene halides. We have used a theoretical mode...

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Bibliographic Details
Main Authors: Antonio Bauzá, Antonio Frontera
Format: Article
Language:English
Published: MDPI AG 2017-06-01
Series:Crystals
Subjects:
halogen–halogen interactions
CSD search
DFT calculations
AIM analysis
Online Access:http://www.mdpi.com/2073-4352/7/7/191

Internet

http://www.mdpi.com/2073-4352/7/7/191

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