Experimental and theoretical studies of linear and non-linear optical properties of novel fused-triazine derivatives for advanced technological applications

Abstract

Controlling photophysical properties is critical for the continued development of electroluminescent devices and luminescent materials. The preparation and study of novel molecules suitable as luminescent for the development of optoelectrical devices have recently received a lot of attention. Even though the as-triazine unit is a good building block for organic active substances, it is rarely used in this context. We created here novel bis-triazine derivative dyes in the far UV–Vis range by alkylation of triazine-thione derivatives with appropriate dibromo compounds. At the B3LYP/6-311**G(d,p) basis set, their optimal molecular structures were obtained. DFT technique confirmed that the new triazine derivatives are in noncoplanar with one of the two phenyl rings and the triazine plane rotating out by 102.09. Also, depending on the energy gap difference between HOMO and LUMO, some important parameters including chemical potential (π), electronegativity (χ), and chemical hardness (η) were calculated. The compounds may be readily polarized and have significant NLO characteristics, as seen by the tiny HOMO–LUMO energy gap. The calculated values for the polarizability (α) of the two new triazine derivatives have the range 6.09–10.75 × 10–24 (esu). The emission peaks seemed to move to the long-wavelength (redshift), with a rise in the fluorescence band, suggesting that the singlet excited state is more polar than the ground state. The influence of solvent polarity and the intermolecular charge transfer (ICT) processes are reflected in the photophysical properties of new fused triazine derivatives. These properties such as extinction coefficient, absorption and emission cross-sections, fluorescence quantum yield, fluorescence lifetime, oscillator strength, the dipole moment, radiative decay rate constant, the energy yield of fluorescence, and the attenuation length were assessed and discussed.

Anticancer activity and morphological analysis of Pt (II) complexes: Their DFT approach, docking simulation, and ADME‐Tox profiling

“…Recently, DFT approaches such as MEP and FMO have been widely used to study the electronic behavior of newly synthesized compounds 73–79 . The MEP maps of LDP‐15 , LDP‐16 , LDP‐24 , and LDP‐25 were predicted by the B3LYP/LANL2DZ/6–311G(d) method.…”

Synthesis, characterization, thermal, anticancer studies, and density functional theory for potentially active pyrimidine‐based complexes

“…Density functional theory (DFT) has been of great importance to coordination chemistry over the past few decades that it has been dubbed “DFT flavour of coordination chemistry.” 14 DFT can provide great assistance in interpretating the experimental measurements of a broad range of molecular properties of coordination compounds, in addition to offer a numerical “virtual coordination chemistry lab” that can compute even properties that are hard or impossible to measure experimentally and success in predicting molecular properties such as geometries, thermodynamics, and infrared spectroscopy with excellent precision and low computational cost 14,15 …”

An experimental and computational studies, evaluating the in vitro antidiabetic and antioxidant activity, in silico prediction ADMET properties of 5‐chloro‐1H‐benzimidazole and its newly synthesized silver(I) complex

“…Further, scientists have perceived that coordination chemistry research has been expanded by utilizing DFT‐based studies like MEP, HOMO‐LUMO, and Fukui function parameters as evidence for complex areas of electrophilicity/nucleophilicity and reactivity activities. Spectroscopic methods and density functional theory (DFT) have recently been used to identify the structures of a range of organic molecules 33,34 . These compounds have been synthesized and characterized by spectroscopic techniques (IR, UV‐vis, and 1H–NMR) in order to study their antidiabetic and antioxidant activities.…”