The effect of substituents (F, Cl, Br, Li) on the structure and stability of the disilyne isomers

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.