CdS nanoparticles (CdS NPs) and CdS nanoslabs (CdS NSs) were synthesized from the single source (SS) and multi-source (MS) precursors, respectively. Our target was to observe any change in...

Two new Schiff base ligands, H₂L¹ and H₂L², as well as the corresponding Cu(II) coordination complexes, complex 1 and complex 2, were synthesized in this work. A range of spectroscopic methods, such as NMR, UV-Vis, FT-IR, and X-ray diffraction (XRD), were used to thoroughly characterize the ligands and complexes and validate their structural integrity. Their electronic characteristics and nonlinear optical (NLO) behavior were examined through computational investigations, with particular attention paid to linear polarizability, first-order hyperpolarizability, and second-order hyperpolarizability. The findings showed that the free ligands and their complexes with Cu(II) ion differed significantly in terms of their electronic characteristics and NLO responses. The frontier molecular orbital (FMO) and partial density of states (PDOS) analyses corroborated the different electron density distributions which were further revealed by the molecular electrostatic potential (MEP) analysis. The impact of the Cu(II) coordination on the electronic structure and intermolecular interactions was brought to light by studies using the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO). Further information about the complexes’ molecular stability and possible reactivity was revealed by the reduced density gradient (RDG) and isosurface analyses. The Cu(II) complexes demonstrated enhanced first and second hyperpolarizabilities in terms of NLO properties, with complex 1 displaying the highest values, especially in second-order nonlinear optical processes like electro-optic properties (EOPE) and second-harmonic generation (SHG). These results imply that the Cu(II)-coordinated Schiff base complexes have encouraging potential for use in photonic devices and nonlinear optics. The role of metal coordination in adjusting the optical and electronic characteristics of Schiff base compounds is highlighted by the Cu(II) complexes’ enhanced NLO response when compared to the free ligands.

Two noval donor-acceptor (D–A) type Zn(ii) complexes ([Zn₂(L¹)₂(MeCN)(MeOH)]·(MeCN) (1) and [ZnL²(H₂O)] (2)) were obtained and selectively detected iodide as fluorescent probes.

The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H₂-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV E_g (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λ_max, (in case of B3LYP/LANL2MB λ_max is higher), H₂-l-ala NDI have 3.387 eV E_g and 375 nm λ_max, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (E_g). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H₂-l-ala NDI, in addition to their influences on NLO characteristics.

Nucleotide constructs B-DNA and non-B DNA. Non-B DNA leads to the genetic instability, genetic diseases and rearrangement of bases. The adenine–adenine base pair mismatch (A-motif) is considered to be the origin of some types of diseases unknown to humanity. One of the stumbling blocks in the study of the mismatched base pairs is short of the structural evidences or details, which arises from the difficulties of crystallizing the nucleotide compounds. Towards this aim, we have designed and constructed three 1D coordination polymers, namely {[Cd(bpe)(HdAMP)₂(H₂O)₂]·(bpe)·(CH₃OH)·4H₂O}_n (1), {[Mn(bpe)(HdAMP)₂(H₂O)₂]·(bpe)·8H₂O}_n (2) and {[Cd(AMP)(bpe)(H₂O)₃]·7H₂O}_n (3). All of them have been characterized structurally via single crystal X-ray diffraction. The complexes 1 and 2 have A-motif structures, while the complex 3 does not have the A-motif structure. The intermolecular recognition and interactions for the construction of A-motif have been described according to the comprehensive analysis of single crystal structures. It is a rare report on A-motif single crystals in the field of nucleotide coordination polymers. Moreover, the chiralities of the three complexes have been investigated by the combination of single crystal structure and solid-state chiral dichroism (CD) spectroscopy. In this study, for the first time, the novel supramolecular chirality of extending axial chirality (EAC) has been confirmed by complex 3 as an excellent example, and complexes 1 and 2 as a counterexample.