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A theoretical study on the isomerization of dicarba-closo-dodecaboranes

2003-08-01
Türker, Burhan Lemi
Within the limitations of AM1 (RHF) type semiempirical molecular orbital calculations, 1,2-; 1,7- and 1,12-dicarba-closo-dodecaboranes were considered. Their isomerization transition state geometries were determined and vibrational spectra for the transition states were obtained by using quadratic synchronous change method.