Quantum Mechanical Study of Three Aromatic Bioactive Fatty Alcohol Compounds with Nonlinear Optical and Potential Light Harvesting Properties

Abstract

In the present work, Quantum mechanical properties of three different organic compounds [(2S)-1-(4-nitrophenyl) pyrrolidin-2-yl] methanol (NPPM), 2-(Methyl(4-nitrophenyl) nitro) ethanol (MNAE), and N, N-Bis (2-hydroxyethyl)-4-nitroaniline (HENA) were investigated by computational approach. The geometries were optimized to ground state using the density functional theory (DFT) with level B3LYP/6311-G (++d, p) basis set. The Mulliken charge distribution and molecular electrostatic potential (MEP) map of the title molecules shows the existence of huge charge distribution and the charge transfer within the molecules due to the presence of nucleophilic and electrophilic moieties. The vibrational spectra of the title molecules seem to have high intensity Raman modes. The UV–Vis spectra for the three molecules were found to indicate the presence of π-π* and n-π* electronic transitions between wavelength 300–500 nm. The computed value of first-order hyperpolarizability for the molecules were found to be higher than the reference materials. This validates the nonlinear optical responses of the title molecules. The light harvesting efficiency of the molecules were also determined. For the NPPM molecule, light harvesting efficiency of 64% was obtained. This validates the potential applications of NPPM in designing new photosensitizer solar cells.