Rotation dependent Si hyperconjugation in self assembly material p-tolyltrichlorosilane (PTCS) and formation of SAM

The present study explores the formation and characterization of Self Assembled Monolayer (SAM) of (p-tolyl) trichlorosilane (PTCS) to understand the mechanism of formation of SAM. The SAM of PTCS on Si/SiO2 substrate was prepared and the resulting surface was studied using Atomic Force Microscopy (AFM). The factors leading to the mechanism of the formation of SAM is discussed, based on vibrational spectral analysis and theoretical (DFT) simulations of PTCS molecule. The stability of silyl rotomers and mechanism of hyperconjugation of the silyl head group have been investigated to provide insight into SAM formation.