Abstract
A comparative study between cyclotrisilane and cyclopropane by ab initio calculation and natural bond orbital analysis was carried out. A higher strain energy in the former can be attributed to a weaker rehybridization capbility of silicon relative to carbon in response to the angle strain such that SiH bond strengthening is less effective. Strained XH 4 and X 2H 6 ( X = C, Si) were used as models to show the rehybridization effect on the geometry and bond orbital energy.
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