Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding

Stefano Nuzzo; Brendan Twamley; James A Platts; Robert J Baker

doi:10.1039/c6cc05971f

Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding

Chem Commun (Camb). 2016 Nov 3;52(90):13296-13298. doi: 10.1039/c6cc05971f.

Authors

Stefano Nuzzo¹, Brendan Twamley¹, James A Platts², Robert J Baker¹

Affiliations

¹ School of Chemistry, University of Dublin, Trinity College Dublin, Dublin 2, Ireland. bakerrj@tcd.ie.
² School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff, CF10 3AT, UK.

PMID: 27779260
DOI: 10.1039/c6cc05971f

Abstract

The crystal structure of [Ph₄P][NCS]·HNCS is reported. This is the first structural determination of isothiocyanic acid and hydrogen bonding between the NCS anion and HNCS fragment explored using computational chemistry.