Computational Density Functional Theory and Kinetic-Thermodynamic Stable Crown-Chair Conformers of Hydroxyphenyl Calix[4]resorcinarene Macrocycles: Molecular Docking, Antioxidant, Antibacterial and Photophysical Applications

Computational Exploration of the Structural, Electronic and Nonlinear Optical Properties of Substituted Piperidine Scaffold: A DFT and Molecular Docking Approach

An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...

Experimental and theoretical approaches on structural, electronic, thermal and conductivity properties of ethynylated versus alkoxylated chalcones and elucidation of their cytotoxicity mechanisms in Acanthamoeba cells.

The new members of ethynylated and alkoxy chalcone derivatives (4TDEP and 4HPEP) featuring donor-π-Acceptor (D-π-A) and donor-π-Donor (D-π-D) systems were successfully designed and synthesized via Claisen-Schmidt condensation reaction. The physico-chemical properties of these molecules were determined via FTIR, 1H and...

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...

DFT and TD-DFT Study of the Structure-Cytotoxic Activity Relationship of Ruthenium Polypyridine Complexes Derived from RuCl2(azpy)2

Ruthenium polypyridine complexes are of interest because of their cytotoxic activity and their lower toxicity relative to cisplatin. This study applies density functional theory and time-dependent density functional theory to examine structure–cytotoxic activity relationships in five ruthenium azopyridine complexes der...