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Title: Structures and vibrational spectra of the sulfur-rich oxides SnO (n = 4-9): The importance of π*-π* interactions
Authors: Wong, M.W. 
Steudel, Y.
Steudel, R.
Keywords: ab initio calculations
Molecular structures
Sulfur oxides
Vibrational spectra
Issue Date: 2007
Citation: Wong, M.W., Steudel, Y., Steudel, R. (2007). Structures and vibrational spectra of the sulfur-rich oxides SnO (n = 4-9): The importance of π*-π* interactions. Chemistry - A European Journal 13 (2) : 502-514. ScholarBank@NUS Repository.
Abstract: The structures of a large number of isomers of the sulfur oxides S n with n = 4-9 have been calculated at the G3X(MP2) level of theory. In most cases, homocyclic molecules with exocyclic oxygen atoms in an axial position are the global minimum structures. Perfect agreement is obtained with experimentally determined structures of S7O and S8O. The most stable S4O isomer as well as some less stable isomers of S 5O and S6O are characterized by a strong π*-π* interaction between S=O and S=S groups, which results in relatively long S-S bonds with internuclear distances of 244-262 pm. Heterocyclic isomers are less stable than the global minimum structures, and this energy difference approximately increases with the ring size: 17 (S 4O), 40 (S5O), 32 (S6O), 28 (S7O), 45 (S8O), and 54kJ mol-1 (S9O). Owing to a favorable π*-π* interaction, preference for an axial (or endo) conformation is calculated for the global energy minima of S7O, S8O, and S9O. Vaporphase decomposition of SnO molecules to SO2 and S8 is strongly exothermic, whereas the formation of S2O and S8 is exothermic if n < 7, but slightly endothermic for S7O, S8O, and S9O. The calculated vibrational spectra of the most stable isomers of S6O, S7O, and S8O are in excellent agreement with the observed data. © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.
Source Title: Chemistry - A European Journal
ISSN: 09476539
DOI: 10.1002/chem.200600393
Appears in Collections:Staff Publications

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