Experimental and DFT investigation of the structure-property relationship and third-order nonlinear optical response of a halogenated pyridine-based Cd(II) complex

Crystal Structure, Spectroscopic Characterization, DFT, Hirshfeld Surface and Energy Framework Analyses of (E)-4-bromo-5-methoxy-2-(((2-methoxyphenyl)imino)methyl)phenol monohydrate

In this study, a bromine-substituted Schiff base derivative was effectively synthesized and its crystal structure was identified by single-crystal X-ray diffraction. The supramolecular properties of the compound were comprehensively investigated using experimental and theoretical approaches. A high degree of agreement...

DFT and TD-DFT Investigation of Metal–Ligand Binding Mechanisms in 1H-Benzimidazole–Coumarin Hybrids: Electronic, Optical and Sensing Behaviour Analysis

The structural, electronic and optical properties of a designed 1H-benzimidazole coumarin hybrid ligand (BC-L) were investigated here using DFT and TDDFT computations. The study will also include the biological and environmental metal ions coordination behaviour. The design optimizations of BC-L show a nearly planar st...

A TD-DFT investigation of the electronic optical and structural properties of tetracyanoethylene oxide for organic optoelectronic applications

The optical and electronic properties of Tetracyanoethylene oxide (TCNEO) were studied using DFT and TD-DFT methods to evaluate its potential for optoelectronic applications. Frontier molecular orbitals analyzed at the CAM-B3LYP/def2-TZVP level showed HOMO and LUMO energies of − 4.414 eV and − 1.551 eV, respectively, w...

Experimental and DFT/TD-DFT Studies of [Ru(bbp)2]2+ Complex: FMO Analysis and Global Reactivity Descriptors

The homoleptic ruthenium(II) complex [Ru(bbp)2]2+ (bbp = 2,6-bis(benzimidazol-2-yl)pyridine) has been synthesized and characterized by elemental analysis, UV-Visible, FTIR, 1H NMR, 13C NMR and MALDI-TOF-MS techniques. The spectroscopic data support coordination of the tridentate bbp ligand to the ruthenium center and f...

Solvent effects on the electronic structure and spectroscopic properties of a binuclear rhodium carbonyl complex: a DFT and TDDFT study

Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py

Organic materials capable of intramolecular charge transfer (ICT) are of considerable interest for photonic, biophysics and medicine applications because of their strong nonlinear optical (NLO) responses and favourable electro-optic properties. In this work, diphenyl-[2-(2-pyridylaminomethyl)phenyl]phosphine oxide (O...