Approach with DFT for non-linear optical properties of organic molecular complexes

Abstract

Studies of nonlinear optical phenomena are prominent in research and technology for their molecular and electronic properties. In particular, properties of organic molecules gain sufficient impact in transition arising between coherent states influencing intrinsic geometry that occur due to interactions with stability. In the present work, distinct benzaldehydes, the host molecules H1and H2 are influenced by guest molecule p-chloro-aniline (G1) that changes the geometry for molecular and electronic properties using density functional theory (DFT). The method is implemented using B3LYP hybrid method that focuses on nonlinear phenomena for molecular geometry, vibrational frequencies, and quantum descriptors with the basis set 6-311++** of Gaussian 16 package and Gaussview 6.1 for analysis as polarizing and diffusion functions. Studies of these optimized structures provide Fourier Transform Infrared Spectra (FTIR) and Fourier Transform Raman spectra. The Molecular mechanism is attributed to changes in wavenumbers between host and guest molecules indicating the formation of bonding. Studies with Raman spectra indicated the presence of a shift towards the lower side in complexes with increased intensities. Quantum mechanical descriptors influenced factors responsible for the transition between coherent states, influencing non-linear optical properties.