Tail effect on trihydroxysilanes dimerization: A dispersion-corrected density functional theory study

► We present DFT calculations on the pre-organisation of Self Assembled Monolayers. ► We show that London interactions are critical for a realistic description of SAMs. ► We have analyzed the influence of polar end groups in structuring the SAMs. ► We establish that chain lengths from C18 and over can lead to well ordered SAMs.