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.

A resplendent trio: Protic ionic liquids (PILs) with nucleophilic anions served in concert as regenerable reaction medium, Brønsted acid, and a source of nucleophile. Heating donor–acceptor cyclopropanes 1-methylimidazolium thiocyanate (B:⋅HNCS) afforded products formal (3+2)- (4+2)-cycloaddition isothiocyanic acid.

Intensive studies have been carried out on the rotational spectra of various isotopic species of ketene, H2C = C = 0 , since 1950 [ 1 6 ] . The centrifugal distortion analysis of ketene [3, 4 ] , together with information from additional infrared data [3, 5 ] , enabled Mallinson and Nemes [6] to reevaluate the molecular force field for ketene. Recently, microwave investigations on the higher ho...

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...