Pseudopotential SCF-MO studies of hypervalent compounds : Part III. I2, IF, IF3 and IF5
作者： L.S. Bartell , A. Gavezzotti
DOI: 10.1016/0166-1280(83)80078-5
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摘要: Abstract The (ab initio) effective potential method developed previously has been applied to several molecules in order establish a basis set and for iodine examine aspects of the surfaces hypervalent compounds iodine. Implied lone-pair stereochemical activity is found agree well with experiment. Results structures force constants closely resemble those related studies xenon fluorides which exhibit similar systematic deviations from Iodine—fluorine bond lengths are overestimated by about 0.05 A stretching slightly too high. These data provide consistent investigating further that have so far resisted experimental resolution.
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