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Layered Crystal Structure and Vibrational Spectra of Sodium Trichloromethanesulfonate – An Eperimental and Theoretical Study
Author(s) -
Tuttolomondo M. E.,
Piro O. E.,
Varetti E. L.,
Altabef A. Ben
Publication year - 2006
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200600071
Subject(s) - monoclinic crystal system , raman spectroscopy , crystallography , chemistry , infrared spectroscopy , ion , crystal (programming language) , ionic bonding , infrared , force field (fiction) , group (periodic table) , molecular physics , space group , diffraction , crystal structure , x ray crystallography , physics , optics , quantum mechanics , programming language , organic chemistry , computer science
The NaCCl 3 SO 3 .H 2 O salt was studied by X‐ray diffraction methods, which show that it crystallizes in the monoclinic P 2 1 / c space group, with a = 12.558(5), b = 5.814(3), c = 10.679(5) Å, β = 103.76(3)°, and Z = 4. The solid is arranged into neutral slabs, parallel to each other and to the crystal bc plane, being each slab held mainly by ionic forces. An infrared and Raman study of that compound was also performed and an assignment of the observed spectral features was made, correcting results previously reported by other authors. The vibrational study was supported by quantum chemistry calculations at the DFT level, from which the theoretical frequencies of vibration and a force field for the anion were obtained. That force field was subsequently adjusted to reproduce the set of experimental frequencies.