Yl. Bei et Sy. Feng, The effect of substituents (F, Cl, Br, Li) on the structure and stability of the disilyne isomers, ACT CHIM S, 57(12), 1999, pp. 1306-1312
At 6-31G** level ab initio calculation of quantum chemistry was used in the
theoretical research on the structure and stability of the substituted dis
ilynes and their isomers HYSi2 and Y2Si2 (Y=F, Cl, Br, Li). The effect of s
ubstituents on the stability of various isomers, especially that of Si-Si b
ond, is discussed in detail. The results show that among various substitute
d disilyne isomers, disifenylidene structures and double - bridged structur
es have the lowest energy and can be experimentally detectable, while the c
lassical linear structures have higher energy and are thus unstable.