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Creators/Authors contains: "Bakry, Aamy"

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  1. ; ; ; ; ; ; (, Journal of Inorganic and Organometallic Polymers and Materials)
    Abstract Oligomeric models of linear ladder silanes, siloxanes and siloxazanes with seven repeat units consisting of four-, six-, or eight-membered rings were designed and their conformations in chloroform were explored. The Low Mode–Monte Carlo conformational method was used to explore oligomeric flexibility on the OPLS-2005/GBSA(CHCl3) potential energy surface to obtain a set of low energy structures for each oligomer. These structures were then optimized using B3LYP/6-31G*/SCRF-PBF(CHCl3) calculations. The results indicate complex conformational dynamics with mostly non-planar, curved structures. Electron delocalization from the lone pair of electrons on N or O into empty 3d orbitals on Si was not observed. 
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