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Vibrational spectra in the region of OX stretches in SnCl 2 · 2X 2 O (X = H or D) at room temperature
Author(s) -
Kanesaka Isao,
Ogawa Tadashi
Publication year - 1993
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250240607
Subject(s) - raman spectroscopy , hydrogen bond , chemistry , intermolecular force , spectral line , crystal (programming language) , crystallite , infrared spectroscopy , molecule , basis set , infrared , crystallography , analytical chemistry (journal) , physics , optics , organic chemistry , chromatography , astronomy , computer science , programming language
Polarized Raman spectra in the region of the OH stretches and the decoupled OD stretches in a crystal of SnCl 2 · 2X 2 O (X = H or D) at room temperature are reported, together with infrared and Raman spectra in the polycrystalline state. Seven decoupled modes for four types of hydrogen bond were observed, which were assigned on the basis of six types of water configuration. A slight shift was found for some bands above 3350 cm −1 on going from the decoupled to the coupled state. The Raman band assigned to the in‐phase v 1 mode was observed at 3060 (2275) cm −1 in the H (D) system, which was only lower by 89 (54) cm −1 than the decoupled mode. These spectra were analysed on the basis of a force field with intra‐ and intermolecular interaction constants using 72 water molecules with disorder in the hydrogen positions which satisfy a periodic boundary condition. The observed spectra were essentially explained in terms of the initial set of force constants, except for a medium band at ca . 3200 cm −1 , which was accounted for using a shoulder in the decoupled spectra.