Substituent Effects in Multivalent Halogen Bonding Complexes: A Combined Theoretical and Crystallographic Study

In this manuscript, we combined ab initio calculations (RI-MP2/def2-TZVPD level of theory) and a search in the CSD (Cambridge Structural Database) to analyze the influence of aromatic substitution in charge-assisted multivalent halogen bonding complexes. We used a series of benzene substituted iodin...

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Detalles Bibliográficos

Autores principales:	Antonio Bauzá, David Quiñonero, Antonio Frontera
Formato:	Artigo
Lenguaje:	Inglês
Publicado:	MDPI AG 2017-12-01
Colección:	Molecules
Materias:	multivalent halogen bonding interactions CSD search RI-MP2 calculations AIM and NBO analyses
Acceso en línea:	https://www.mdpi.com/1420-3049/23/1/18
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