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Molecular Structure in Solution: An ab Initio Vibrational Spectroscopy Study of Phenyloxirane

✍ Scribed by Ashvar, C. S.; Devlin, F. J.; Stephens, P. J.


Book ID
120284287
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
185 KB
Volume
121
Category
Article
ISSN
0002-7863

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High-level ab initio calculations with large basis sets have been performed for difluorosilanone, F 2 SiO. Based on these calculations, an empirically corrected theoretical equilibrium structure is derived: r e (SiO) = 149.8(1) pm, r e (SiF) = 155.5(1) pm, a e (FSiF) = 104.7(3)Β°. Furthermore, these