Artículos de revistas
Layered crystal structure, conformational and vibrational properties of 2,2,2-trichloroethoxysulfonamide: An experimental and theoretical study
Fecha
2013-07Registro en:
Gil, Diego Mauricio; Piro, Oscar Enrique; Echeverría, Gustavo Alberto; Tuttolomondo, María Eugenia; Ben Altabef, Aída; Layered crystal structure, conformational and vibrational properties of 2,2,2-trichloroethoxysulfonamide: An experimental and theoretical study; Elsevier; Spectrochimica Acta A: Molecular and Biomolecular Spectroscopy; 116; 7-2013; 122-131
0584-8539
CONICET Digital
CONICET
Autor
Gil, Diego Mauricio
Piro, Oscar Enrique
Echeverría, Gustavo Alberto
Tuttolomondo, María Eugenia
Ben Altabef, Aída
Resumen
The molecular structure of 2,2,2-trichloroethoxysulfonamide, CCl3CH2OSO2NH2, has been determined in the solid state by X-ray diffraction data and in the gas phase by ab initio (MP2) and DFT calculations. The substance crystallizes in the monoclinic P21/c space group with a = 9.969(3) Å, b = 22.914(6) Å, c = 7.349(2) Å, β = 91.06(3)°, and Z = 8 molecules per unit cell. There are two independent, but closely related molecular conformers in the crystal asymmetric unit. They only differ in the angular orientation of the sulfonamide (single bondSO2NH2) group. The conformers are arranged in the lattice as center-symmetric Nsingle bondH⋯O(sulf)-bonded dimers. Neighboring dimers are linked through further Nsingle bondH⋯O(sulf) bonds giving rise to a crystal layered structure. The solid state infrared and Raman spectra have been recorded and the observed bands assigned to the molecular vibration modes. Also, the thermal behavior of the substance was investigated by TG–DT analysis. The stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis.