Title: Ab initio studies on mimics of substituted poly(thionylphosphazenes)
Abstract:Ab initio quantum chemical calculations have been performed on model compounds of polythionylphosphazenes. The calculations were carried out using the Gaussian 90 program package employing the 3 - 21G...Ab initio quantum chemical calculations have been performed on model compounds of polythionylphosphazenes. The calculations were carried out using the Gaussian 90 program package employing the 3 - 21G* and the 6-31G* basic sets. The stable conformations of the mimic substituted with hydrogen, chlorine, fluorine and methyl groups were determined. The resulting molecular structures show a clear distinction between bond lengths of single and double bonds in the main chain. The S-N-P and P-N-P bond angles vary slightly depending on the choice of substituents. The two different substituents on sulfur lead to a distortion of the cis - trans conformation, and therefore suggest a non-planar molecular conformation.Read More
Publication Year: 1993
Publication Date: 1993-12-31
Language: en
Type: article
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