Third-Order Nonlinear Optical Properties of a Carboxylic Acid Derivative

Abstract

We report a study of the structural and electrical properties of a carboxylic acid derivative (CAD) with structural formula C 5 H 8 O 2 ((E)-pent-2-enoic acid). Using the Møller-Plesset Perturbation Theory (MP2) and the Density Functional Theory (DFT/CAM-B3LYP) with the 6-311++G(d,p) basis set the dipole moment, the linear polarizability and the first and second hyperpolarizabilities are calculated in presence of static and dynamic electric field. Through the supermolecule approach the crystalline phase of the carboxylic acid derivative is simulated and the environment polarization effects on the electrical parameters are studied. Static and dynamic estimation of the linear refractive index and the third-order nonlinear susceptibility of the crystal are obtained and compared with available experimental results. The characteristic vibrational modes and functional groups present in CAD were analyzed by Fourier Transform Infrared Spectrum (FT-IR) in the region of 400-4000 cm-1. Through the Hirshfeld surface analysis the molecular structure and the vibrational modes properties of the CAD crystal are explored. The effects of solvent medium on the molecular properties are taken into account through the Polarizable Continuum Model (PCM). Also, the frontiers molecular orbitals, the band gap energy, and the global chemical reactivity descriptors are discussed. All the properties studied suggest that the present material may be considered for nonlinear optical material.

4-(4,5-Diphenyl-1H-imidazole-2-yl)phenol: Synthesis and Estimation of Nonlinear Optical Properties using Z-Scan Technique and Quantum Mechanical Calculations

“…However, the magnitude of the isotropic polarizability α and anisotropy of polarizability (Δα) are calculated using the polarization components as follows. 49,50 (13) (14) The first hyperpolarizability (β) , which is studied using second harmonic generation (SHG) is: (15) Also, the direction of charge transfer in the title compound was determined by the ratio of β vec and β total using the following equations: (16) where β vec is the vector component of first hyperpolarizability. 51 (17) The second hyperpolarizability (γ), which is studied using third-harmonic generation (THG) is: (18) The isotropic polarizability (α), the anisotropy of the polarizability (∆α), the vector component of the first hyperpolarizability and hyperpolarizabilities (β, γ) of the title compound are listed in the table 4.…”

Exploration of Nonlinear Optical Enhancement and Interesting Optical Behavior with Pyrene Moiety as the Conjugated Donor and Efficient Modification in Acceptor Moieties

“…The second hyperpolarizability was determined by using the Eq4 [37]. <γ>=1/5[γxxxx+ γyyyy+ γzzzz+2(γxxxx+ γyyyy+γzzzz)] (4)…”

Solvent Effects on the Electronic Structure and Non-Linear Optical Properties of Pyrene and Some of Its Derivatives Based on Density Functional Theory

“…In recent years, the NLO phenomena have attracted much attention because of their potential applications in optical communication, optical sensing, data storage, computing etc (Bhawani, 2016). Molecular materials with nonlinear optical (NLO) properties are attracting considerable attention because of their potential applications in the optoelectronic devices of telecommunications, information storage, optical switching, signal processing (Hamit, 2013 andClodoaldo et al, 2018). The dipole moment is defined as (15) Polarizability is the measure of distortion of a molecule in an electric field.…”

“…This property measures the strength of molecular interactions (e.g., long-range intermolecular induction, dispersion forces, etc.). The anisotropy of polarizability could be expressed as (Hamit, 2013 andClodoaldo et al, 2018): The first order hyperpolarizability is a third rank tensor which can be described by a matrix. Due to the Kleinman symmetry, the 27 components of the 3-D matrix can be reduced to 10 components.…”

“…Due to the Kleinman symmetry, the 27 components of the 3-D matrix can be reduced to 10 components. The complete equation for calculating the total static first order hyperpolarizability magnitude of Gaussian output is given as follows (Clodoaldo et al, 2018 andFuks-Janczarek et al, 2005):…”