1H and 29Si NMR investigation of SinHn polysilanes with n≤60: A DFT study

摘要: Abstract Density functional theory (DFT) calculations were performed to investigate the electronic features of most stable structures Si n H polysilanes ( =4, 6, 8, 10, 12, 20, 24, 28, 30, 36, 50, and 60). To this aim, 29 1 CS tensors as well natural charge analyses are calculated for optimized structures. parameters detect equivalent environment silicon atoms within with chemical shifts δ iso ≥20 separated few peaks. Seeking correlation between these peaks local around sites, α , β γ observed in models shows that (Si ) ). The 60 similar 20 but unlike (with sites) have structure present only one peak shift value −154.5 ppm. values (26–28 ppm) shieldings obtained all means same tendency on surfaces cages contribution bonding hydrogen atoms. Although total magnitude transfer from surface their chemically bonded increase larger cages, per SiH units remains constant good agreement similarity