| Autor: |
Berrueta Martínez Y; CEQUINOR (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, 1900 La Plata, República Argentina. carlosdv@quimica.unlp.edu.ar., Rodríguez Pirani LS, Erben MF, Reuter CG, Vishnevskiy YV, Stammler HG, Mitzel NW, Della Védova CO |
| Jazyk: |
angličtina |
| Zdroj: |
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2015 Jun 28; Vol. 17 (24), pp. 15805-12. Date of Electronic Publication: 2015 May 28. |
| DOI: |
10.1039/c5cp01968k |
| Abstrakt: |
The structural and conformational properties of chloromethyl thiocyanate, CH2ClSCN, were studied in the solid phase and in the gas phase using in situ low-temperature single-crystal X-ray diffraction experiments (XRD) and gas electron diffraction (GED), respectively. Depending on the mutual orientation of the Cl-C bond and the -SCN group, two conformations, gauche and anti, were found to coexist in the gas phase. The gauche conformer, with a dihedral angle φ(ClC-SC) = 71.8(4)°, is the most stable form, with an abundance of 89(3)% at ambient temperature. High level quantum-chemical calculations at the CCSD(T)/cc-pVTZ level of approximation reproduce these experimental results. In the solid state only gauche conformers were found to be present. The crystal structure shows specific intermolecular interactions including chalcogen-type interactions. The experimental electron density distribution was determined by high-angle X-ray diffraction. The atoms in molecules (AIM) theory was applied to analyze the charge density topology for a better characterization of intermolecular interactions present in the crystal. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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