Computational Studies on Optoelectronic and Nonlinear Properties of Octaphyrin Derivatives

Abstract

The electronic and nonlinear optical (NLO) properties of octaphyrin derivatives were studied by employing the DFT/TDFT at CAM-B3LYP/6-311++G (2d, 2p) level of the theory. Thiophene, phenyl, methyl and cyano moieties were substituted on the molecular framework of octaphyrin core, in order to observe the change in optoelectronic and nonlinear response of these systems. The frontier molecular orbital studies and values of electron affinity reveals that the studied compounds are stable against the oxygen and moisture present in air. The calculated ionization energies, adiabatic electron affinity and reorganization energy values indicate that octaphyrin derivatives can be employed as effective n-type material for Organic Light Emitting Diodes (OLEDs). This character shows an enhancement with the introduction of an electron withdrawing group in the octaphyrin framework. The polarizability and hyperpolarizability values of octaphyrin derivatives demonstrate that they are good candidates for NLO devices. The nonlinear response of these systems shows enhancement on the introduction of electron donating groups on octaphyrin moiety. However, these claims needs further experimental verification.

Design of Hückel–Möbius Topological Switches with High Nonlinear Optical Properties

“…For this purpose, it has been well-established in the literature that the computational theoryaided design can be a useful tool to optimize the molecular electro-optic performance. [28][29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44] Recently, several works [45][46][47][48][49][50][51][52][53][54][55] have evaluated the NLOP of Hückel and Möbius topologies. For instance, the present authors studied the electronic and vibrational contributions to static and dynamic NLOP of the Hückel-Möbius switch of the bianthraquinodimethane modified [16] annulene 56,57 and A,D-di-p-benzi [28]hexaphyrin(1.1.1.1.1.1).…”

“…triangular-shape β e < eight-shape β e < Möbius-shape β e ). And very recently, Islam and Lone 55 computed the electronic NLOP of five octaphyrin derivatives (different meso-susbstituents were considered) with a twisted double-side Hückel topology at CAM-B3LYP level. They concluded that the incorporation of electron-donating groups on the octaphyrin skeleton increases their NLOP.…”

A Quantum Chemical Screening of Two Imidazole-Chalcone Hybrid Ligands and Their Pd, Pt and Zn Complexes for Charge Transport and Nonlinear Optical (NLO) Properties: A DFT Study

“…In the present study therefore, we focus attention on the calculation of the internal reorganization energy from first principle. The reorganization energies for the hole and electron transfers have consequently been evaluated at the RIJCOSX-PBE0-D3/ma-def2-TZVP (for the metal ion) and ma-def2-SVP (for the other elements)// B97-3c levels of theory in gas phase using the following formulas in Equation ( 6) and ( 7) [12] [41] and reported in Table 3.…”

Tuning the Electronic and Nonlinear Optical Properties of (4-Methylphenyl) (4-methylpiperidin-1-yl) Methanone and Its Substituted Analogues

“…These materials exhibit properties such as two/multi-photon absorption [3,4], nonlinear scattering [5,6], reverse saturation absorption [7,8], etc. One of the ways to improve the NLO ability of a known compound is to derivatize it, especially by adding an electron donor at one end and an electron acceptor at the opposite end, this enhances asymmetric charge distribution [9][10][11]. Asymmetric charge distribution can be investigated by calculating the tensor components via quantum mechanical calculations [12][13][14].…”

“…For instance, the molecular first hyperpolarizability is used as a measure of the second harmonic efficiency of a molecule [12]. Density functional theory (DFT) methods have been employed while probing into molecular properties, it has been used in past and in recent times in different areas of materials science research [11,12,[15][16][17][18][19][20][21]. In this study, 4-Methylphenyl) (4-methylpiperidin-1-yl) methanone, (MPMPM; Fig.…”