The study of ethanethiol structure and vibrational spectra based on Ab initio

摘要

Ethanethiol is a kind of coupled molecule, it can combine gold nanorods more closely and play a part in surface modification. In this work, geometry structure was optimized by Hartree-Fock (HF) method. Raman spectra was calculated based on MP2/6–31G sets and DFT/6–21G sets, then two theoretical raman spectra were carefully compared with others experimental spectra, good agreements were obtained between the theoretical and experimental results. Ethanethiol structure parameters were given also in the paper including bond lengths and bond angles. Vibrational modes were assigned to all bands between 500–3500cm−1 range. This work will benefit for investigating ethanethiol as Surfactant of gold nanorods.