Molecular structures of cooking palm oil in gas phase modelled by density functional theory

Abstract

In recent year, there are several reports on the growth of carbon nanotube (CNT) and graphene using a natural source, namely cooking palm oil. However, the accurate geometry and composition of the palm oil molecules are rarely found in literature. In this article, a molecular model is proposed to predict the geometry and molecular structure of the cooking palm oil using density functional theory (DFT) in correlation with other quantum chemistry calculations. Such model is expected to help the researcher in the design of chemical reactions needed for the deposition carbon nanomaterials by chemical vapor deposition (CVD) or pyrolysis. The results of the computational analysis were validated and confirmed to be in good agreement with the measured Fourier transformed infrared (FTIR) and proton nuclear magnetic resonance (1H-NMR) spectra.