Covalency of hydrogen bonds in solids revisitedElectronic supplementary information (ESI) available: Details of theoretical computations. See DOI: 10.1039/c4cc04716h

Covalency of hydrogen bonds in solids revisitedElectronic supplementary information (ESI) available: Details of theoretical computations. See DOI: 10.1039/c4cc04716h

The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen acceptor interactions in the molecular solid state. The covalent nature of different t...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Deringer, Volker L, Englert, Ulli, Dronskowski, Richard
Format: Artikel
Sprache:eng
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen acceptor interactions in the molecular solid state. The covalent nature of different types of hydrogen bonds in molecular crystal structures is re-examined using a complementary approach.
ISSN:1359-7345
1364-548X
DOI:10.1039/c4cc04716h