Interstitial water and the formation of low barrier hydrogen bonds: A computational model study

The B3LYP/D95+(d,p) analysis of the uncharged low barrier hydrogen bond (LBHB) between 4‐methyl‐1H‐imidazole (Mim) and acetic acid (HAc) shows that uncharged LBHBs can be formed either by adding three water molecules around the cluster or by placing the Mim–HAc pair in a dielectric environment creat...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	International journal of quantum chemistry 2012-03, Vol.112 (5), p.1460-1472
Hauptverfasser:	Lao, Ka-Un, Lankau, Timm, Fang, Teng-I, Zou, Jian-Wei, Yu, Chin-Hui
Format:	Artikel
Sprache:	eng
Schlagworte:	DFT low barrier hydrogen bonds macrosolvation microsolvation proton affinities
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!