| Attributs | Valeurs |
|---|
| type
| |
| Is Part Of
| |
| Subject
| |
| Title
| - Matrix Isolation Spectra and ab Initio Calculations of Isothiocyanic Acid Complexes withCarbon Monoxide
|
| has manifestation of work
| |
| related by
| |
| Author
| |
| Abstract
| - The complexes formed by isothiocyanic acid HNCS and its deuterated analogue DNCS with carbon monoxidehave been observed and characterized in argon and nitrogen matrixes. The product bands and their shiftsrelative to the corresponding monomer absorptions prove that the complexes are hydrogen bonded with thecarbon-attached structure OC···HNCS. The structure, energetics, and vibrational properties of the complexeshave been calculated by ab initio at the MP2 level. Two stable minima were localized on the potential energysurface. Both involved an almost linear hydrogen bond from the NH group of the isothiocyanic acid moleculeto either the carbon or the oxygen atom of the CO molecule. The OC···HNCS and CO···HNCS complexeswere found to be weakly bound by −2.84 and −1.33 kcal/mol, respectively.
|
| article type
| |
| is part of this journal
| |
