β-elimination mechanism of trifluoro[fluoro(methyl)germyl]silane: A theoretical study

In this research work, β- elimination mechanisms of trifluoro[fluoro(methyl)germyl]silane (1) to difluoro(methylgermylene)silane (2), difluoro[fluoro(methyl)germylene]silane (3) and difluoro(fluorogermylene)silane (4) were investigated using Density Functional Theory (DFT) and B3LYP method with 3-21G basis set. The vibrational analysis showed that all structures correspond to local minima in potential energy surface. Study on the B3LYP/3-21G level of theory revealed that the required energy for the decomposition of compound (1) to compounds (2), (3) and (4) are 25.3456, 21.7248 and 17.2489 kcal mol−1, respectively. Natural Bond Orbital (NBO) population has been calculated and analyzed. The analysis of these data showed that, transition states of all elimination reactions have a four-centered transition structure and single bonds of Si-F and Ge-A (A; F, H, CH2) in reactant are broken and π-bond of Ge-Si and single bond of F-A (A; F, H, CH2) are appear, as will. Also the zero-point vibrational energy (ZPE) for all compounds shows that relative thermal stability of difluoro[fluoro(methyl)germylene]silane (3) is higher than other compounds.