Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

Growth and Characterization of Potassium succinate crystal

Potassium succinate single crystals with attractive optical property like non linearity were grown by proper synthesis. The crystal was grown by utilizing slow evaporation technique from the solution taking water as solvent. At room temperature the growth of crystal arises maintain constant rate of evaporation results in a formation of transparent crystals with high optical quality. Non volatile devices with high memory fabricated with ferroelectric materials observers the concentration of the researchers. Actually the ferroelectric materials have sufficient capability function as an actuator with high permittivity, good piezoelectric behaviour to create new NLO device. The following investigations were carried out to confirm the grown crystals. Single crystal and Powder X-ray diffraction studies were carried out to confirm the crystal structure, Uv-Visible studies for transparency and TGA/DSC for thermal stability. Finally the NLO property was determined by SHG efficiency.

Growth, Structural, NLO and Impedance Properties of Cu2+ doped Lithium Sulphate Monohydrate Single Crystals

Single crystals of 2.5 mole% of Cu 2+ doped Lithium sulphate monohydrate (LSMH) have been grown using slow evaporation technique at room temperature. Powder X-ray diffraction (PXRD) analysis ensures that the crystal belongs to monoclinic crystal system. The variation of relative dielectric constant, dielectric loss and tangent loss with frequency have been discussed. The conductivity and dielectric relaxation mechanism involved in the grown crystals have been carried out by using complex impedance spectroscopy in the temperature range (343K and 353K) and in the frequency range from 20Hz to 2MHz. The frequency dependent ac conductivity obeys the Jonscher’s power law. The imaginary part Mʺ of electrical modulus of grown crystals shows the formation of asymmetric dispersion peak and indicating non- Debye relaxation behaviour. Morphology properties of the grown crystals have been studied using atomic force microscopy and hence the roughness of the grown crystals has been calculated. The NLO property and LDT values of the grown crystals are analysed using Nd:YAG laser operating at 1064 nm and 532 nm respectively.

Enhanced Linear and Non Linear Optical Activity of Lead Onto L-Threonine Cadmium Acetate Crystal

Herein, we describe the growth and characterization of new crystal lead doped L-Threonine cadmium acetate (LTCA). The supramolecular coordination compounds are crystallized by slow evaporation technique at ambient temperature. The X-ray diffraction techniques confirm monoclinic crystal system and the presence of lead onto the LTCA lattice. L-Threonine amino acids have the unique properties like zwitter ionic nature and molecular chirality, which improves the optical properties of the crystal. The linear optical parameters such as optical band gap and refractive indexes are estimated from Uv-Vis analysis. The variation of dielectric constant, dielectric loss with frequency is studied using LCR meter. Due to the electropositive character of lead the static permittivity increases. Magnetic behavior changes to paramagnetic nature due to the inclusion of lead. TG/DTA analysis suggests, the crystal is thermally stable up to 135.32°C. Using Nd-YAG laser the NLO property was studied and the crystal shows higher SHG efficiency than the LTCA crystal.

Third-order nonlinear optical properties of axially modified indium phthalocyanine with alkyl chain

The increasment of the electron density on phthalocyanine (Pc) ring is an effective way for excellent third order nonlinear optical (NLO) property. Herein, a series of axially substituted indium Pcs...

Zn(NH3)CO3: A “Three-in-One” UV Nonlinear Optical Crystal Built by Polar Molecule Bonding Strategy

Noncentrosymmetric (NCS) crystals are of great interesting functions like nonlinear optical (NLO) property, but their syntheses are still difficult. Remarkably, polar inorganic molecules often have a Midas touch in process...

Non-Linear Optical Property and Biological Assays of Therapeutic Potentials Under In Vitro Conditions of Pd(II), Ag(I) and Cu(II) Complexes of 5-Diethyl amino-2-({2-[(2-hydroxy-Benzylidene)-amino]-phenylimino}-methyl)-phenol

Herein, we report facile procedures for synthesis of a new Schiff base ligand (H2L,5-Diethylamino-2-({2-[(2-hydroxy-benzylidene)-amino]-phenylimino}-methyl)-phenol) and its Ag(I), Pd(II) and Cu(II) complexes. The structure of the H2L ligand as well as its metal complexes was deduced based on wide range of analytical, structural and spectroscopic tools, along with theoretical evidence via density functional theory (DFT) calculations. The obtained results indicated that the Schiff base (H2L) ligand acts as a tetradentate N2O2 donor with two azomethine nitrogen’s (N1, N2) and two deprotonated phenolic oxygens (O1, O2) atoms. A distorted octahedral structure is assigned to [CuL(OH2)2]·3/2H2O complex and square planar structure for PdL and AgL complexes. The electronic structure and non-linear optical (NLO) property of the prepared compounds were discussed theoretically by the B3LYP/GENECP program. Results revealed that all complexes have non-planner geometries as indicated from the dihedral angles. The charge transfer occurs within the synthesized complexes as indicated from the calculated energy gap between HOMO and LUMO energies. The H2L ligand and its complexes are excellent candidates for NLO materials as implied from their hyperpolarizabilities and polarizabilities values. The biological activities of the prepared complexes against selected microorganisms and cancer cell lines gave good growth inhibitory effect. The biocidal potencies of the ligand and its complexes can be arranged as follows: AgL > CuL > PdL > H2L, as compared to the used standard drugs. The antiproliferative activity of the studied complexes against different carcinoma cell lines such as liver (Hep-G2), breast (MCF-7) and colon (HCT-116) followed the order H2L < AgL< PdL < CuL < vinblastine. Probing the binding interactions of prepared complexes with calf thymus (CT)-DNA using electronic absorption, gel electrophoresis and viscosity measurements revealed strong interaction via intercalation modes, as also evidenced by their molecular docking study.