On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes

Swaminathan Angeline Vedha, Rajadurai Vijay Solomon, Ponnambalam Venuvanalingam
  • The Journal of Physical Chemistry A, April 2013, American Chemical Society (ACS)
  • DOI: 10.1021/jp401210c

Understanding weak bonding situation in inorganic silicon compounds

What is it about?

DFT studies to explore the nature of bonding present in dihalogenated perhalocyclohexasilanes. The driving forces behind on the occurance of different anions [F, Cl, Br and I] on the top and bottom acid sites in this compound is analyzed.

Why is it important?

DFT, FMO, EDA and AIM analysis have been used to understand the nature of bonding situation present in Dihalogenated Perhalocyclohexasilanes. The goal is to explain why the halogens sit on the acid sites of the Perhalocyclohexasilanes compound.

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http://dx.doi.org/10.1021/jp401210c

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