Single Crystal XRD Data Research Articles

Slyudyankaite, Na28Ca4(Si24Al24O96)(SO4)6(S6)1/3(CO2)·2H2O, a new sodalite-group mineral from the Malo-Bystrinskoe lazurite deposit, Baikal Lake area, Russia

Abstract The new sodalite-group mineral species slyudyankaite, ideally Na28Ca4(Si24Al24O96) (SO4)6(S6)1/3(CO2)·2H2O, was discovered in altered lazurite-bearing metasomatic rock at the Malo-Bystrinskoe gem lazurite deposit, Baikal Lake area, eastern Siberia, Russia. The associated minerals are diopside, calcite, fluorapatite, phlogopite, lazurite, and pyrite. Slyudyankaite forms green to pale blue isolated anhedral equant grains up to 0.5 cm across and their aggregates. The streak is white and the luster is vitreous. Slyudyankaite is brittle, with a Mohs hardness of 5½. Cleavage and parting are not observed. Density measured by flotation in heavy liquids is equal to 2.46(2) g·cm–3. Density, calculated using the empirical formula and unit-cell volume refined from single-crystal XRD data, is 2.454 g·cm–3. Slyudyankaite was characterized using the IR, Raman, ESR, near infrared (NIR), visible (Vis), and ultraviolet (UV) absorption, XPS and photoluminescence spectroscopy methods. The chemical composition is (wt%, electron microprobe, H2O and CO2 determined by selective sorption of ignition products, CO2 confirmed by quantitative IR spectroscopic method, sulfate sulfur determined by wet chemical analysis): Na2O 19.28, K2O 0.12, CaO 5.13, Al2O3 27.01, SiO2 33.25, SO3 10.94, S 1.75, Cl 0.10, CO2 1.42, H2O 0.90, –O≡(Cl,HS) –0.03, total 99.87. The empirical formula is Na27.57Ca4.05 K0.11(Si24.52Al23.48O96)(SO4)6.06S2.420Cl0.12(CO2)1.43·2.21H2O where S2.420 is the total sulfide sulfur, mainly occurring as neutral S6 and subordinate S4 molecules, according to the structural data. XPS spectroscopy confirms the presence of sulfide sulfur in neutral form. The crystal structure was determined using single-crystal X-ray diffraction data and refined to R = 0.0428. Slyudyankaite is triclinic, space group P1, a = 9.0523(4) Å, b = 12.8806(6) Å, c = 25.681(1) Å, α = 89.988(2)°, β = 90.052(1)°, γ = 90.221(1)°, V = 2994.4(2) Å3, Z = 1. Slyudyankaite contains two kinds of sodalite cages occurring in the structure in a ratio of 3:1. Cages of the first kind are completely occupied by SO42− anions and extra-framework cations, whereas cages of the second type contain only neutral molecules (S6, CO2, H2O, and minor S4). The strongest lines of the powder X-ray diffraction pattern [d, Å (I, %) (hkl)] are: 6.45 (11) (004, 112, 020), 3.716 (100) (204, 220, 116, 132), 2.878 (12) (136, 028, 044), 2.625 (23) (208, 240), 2.431 (6) (209), 2.275 (6) (048), 2.143 (12) (0.0.12, 336), 1.784 (7) (444, 1.1.14, 356, 172).

A new potential ONO Schiff-Base ligand and its Cu(II), Zn(II) and Cd(II) Complexes: Synthesis, structural Elucidation, theoretical and bioactivity studies

• Cu(II), Zn(II), and Cd(II) complexes of a new ONO donor Schiff base ligand were synthesized. • Single-Crystal XRD data of ligand L1 showed that ligand is in zwitterionic form. • Interaction with calf thymus DNA (CT-DNA) was studied for all the synthesized compounds. • The in-vitro Antibacterial study was performed for all the compounds. • Molecular docking experiment was also carried out. A series of Cu(II), Zn(II), and Cd(II) complexes coordinated with a new Schiff base ligand (L1) were synthesized. The ligand L1 constituting of ONO donor site was synthesized by the condensation of 5-bromo-3-methoxysalicylaldehyde and 3-aminobenzoic acid and characterized by various analytical and spectroscopic methods. SCXRD data confirmed that the ligand exists as zwitterion possessing E-configuration along the C=N bond. The optimization of ligand and complexes were performed using DFT method. The geometry of the Cu(II) complex was acquired to be distorted square planar, whereas Zn(II) and Cd(II) complexes were obtained to be distorted tetrahedral. The DNA binding study was examined for all the synthesized compounds through electronic absorption titration method. The results suggested that ligand exhibited more DNA binding ability which follows the order: CuL1<ZnL1<CdL1<L1. The in-vitro antibacterial study was also performed by employing the micro-broth dilution technique. The result showed that Cd(II) complex depicts better antibacterial properties, in comparison to others. The calculation by TD-DFT was carried out to validate the experimental result of UV-Vis spectra with the simulated one. Moreover, molecular docking simulation was also done to confirm the experimental results as well as to better understand the binding mode and nature of compounds with CT-DNA.

Crystal structure, Hirshfeld surface analysis and third-order nonlinear optical properties of supramolecular complexes of 18-crown-6 with 6-hydrazinonicotinichydrazide and p-phenylenediamine

The crystal structures of the host-guest supramolecular complexes [2(6-HPCH)2+.3(18C6)].4[ClO4¯].2(H2O) (I) and [(PDA)2+.2(18C6)].2[Cl¯].10(H2O) (II) (18C6 = 18-crown-6; 6HPCH = 6-hydrazinylpyridine-1-ium-3-carbohydrazinium; PDA = p-phenylenediaminium) were determined by single-crystal X-ray diffraction analysis. Supramolecular assembly is constructed by NH···O, OH···O and C-H···O interactions. Both crystallize in the monoclinic system with centrosymmetric space group P21/n. The vibrational patterns in FT–IR are used to identify the functional groups. Direct band gap energy estimated by diffuse reflectance spectrum are, 3.42 eV for (I) and 4.78 eV for (II). Molecular interactions are analyzed by Hirshfeld surfaces, derived from single-crystal XRD data. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen bonding interactions. A z-scan study was used to determine the third-order NLO response.

Molecular architecture, characterization, and applications of homoleptic heteronuclear 3d/4f metals’ complexes derived from bi-compartmental Schiff-base

A series of homoleptic heterotrinuclear 3d/4f metal complexes (2-6) of general formula [Zn2Ln(salopn)2(NO3)3H2O].CH3CN.H2O; where Ln = La (2), Nd (3), Sm (4), Gd (5) and Dy (6); have been synthesized by using tetradentate bi-compartmental Schiff base ligand, [2-((E)-(2-((E)-2-hydroxybenzylideneamino)phenylimino)methyl)phenol], and Zn(salopn) precursor (1). The unequivocal evidence of their structural motifs is obtained by characterizing the compounds through FT-IR spectroscopic, and single crystal XRD data, besides the elemental analyses. The trinuclear complex 6 shows that the ligand attached to the metals’ centers, Zn(II) and Dy(III) through N, O and O, O sites respectively. The zinc center is pentacoordinated having distorted square pyramidal geometry and to which Zn-O and Zn-N bond lengths lie in range 2.006-2.035 Å and 2.044-2.060 Å respectively. The dysprosium center is octa-coordinated which is attached to four oxygen atoms from salopn−2 and four oxygens from bidentate nitrate moieties, where Dy-O bond length is in range 2.292-2.517 Å. The photoluminescence (PL) data described that the heteronuclear complexes show characteristic luminescence properties and sensitization across the bi-compartmental ligand. The magnetic parameters for (2-6) are determined and their room temperature χm T and µeff values are found in range 0.18-15.12 emu.mole−1.K and 1.20-10.96 µB respectively that describe the paramagnetic nature.

Mechanochemical Approach towards Multi-Functionalized 1,2,3-Triazoles and Anti-Seizure Drug Rufinamide Analogs Using Copper Beads.

Highly regiospecific, copper-salt-free and neat conditions have been demonstrated for the 1,3-dipolar azide-alkyne cycloaddition (AAC) reactions under mechanochemical conditions. A group of structurally challenging alkynes and heterocyclic derivatives was efficiently implemented to achieve highly functionalized 1,4-disubstituted-1,2,3-triazoles in good to excellent yield by using the Cu beads without generation of unwanted byproducts. Furthermore, the high-speed ball milling (HSBM) strategy has also been extended to the synthesis of the commercially available pharmaceutical agent, Rufinamide, an antiepileptic drug (AED) and its analogues. The same strategy was also applied for the synthesis of the Cl-derivative of Rufinamide. Analysis of the single crystal XRD data of the triazole was also performed for the final structural confirmation. The Cu beads are easily recoverable from the reaction mixture and used for the further reactions without any special treatment.

Antiplasmodial and Antimalarial Activity of 3,5-Diarylidenetetrahydro-2H-pyran-4(3H)-ones via Inhibition of Plasmodium falciparum Pyridoxal Synthase.

A series of 22 different 3,5-diarylidenetetrahydro-2H-pyran-4(3H)-ones (DATPs) were synthesized, characterized, and screened for their in vitro antiplasmodial activities against chloroquine (CQ)-sensitive Pf3D7, CQ-resistant PfINDO, and artemisinin-resistant PfMRA-1240 strains of Plasmodium falciparum. DATP 19 (3,5-bis(4-hydroxy-3,5-dimethoxybenzylidene)tetrahydro-2H-pyran-4(3H)-one) was found to be the most potent (IC50 1.07 μM) against PfMRA-1240, whereas 21 (3,5-bis(3,4,5-trimethoxybenzylidene)tetrahydro-2H-pyran-4(3H)-one) showed IC50 values of 1.72 and 1.44 μM against Pf3D7 and PfINDO, respectively. Resistance indices (RI) as low as 0.2 to 0.5 for 10 (3,5-bis(4-nitrobenzylidene)tetrahydro-2H-pyran-4(3H)-one) and 20 (3,5-bis(3-nitrobenzylidene)tetrahydro-2H-pyran-4(3H)-one), and <1 for most other DATPs reveals their greater potency against resistant strains than the sensitive one. The single-crystal XRD data for DATP 21 are reported. In silico support was obtained through docking studies. Killing all three strains within 4-8 h, these DATPs showed rapid kill kinetics toward the trophozoite stage. Furthermore, DATP 18 (3,5-bis(quinolin-4-ylmethylene)tetrahydro-2H-pyran-4(3H)-one) inhibited PfPdx1 enzyme activity with IC50 20.34 μM, which is about twofold lower than that (IC50 43 μM) for an already known inhibitor 4PEHz. At an oral dose of 300 mg/kg body weight, DATPs 19 and 21 were found to be nontoxic to mice, and at 100 mg/kg body weight, DATP 19 was found to suppress parasitaemia, which led to an increase in median survival time by three days relative to untreated control mice in a malaria curative study.

Third Order Nonlinear Optical Properties of Bis (Creatininium 2,4-Dichlorobenzoate) Monohydrate Organic New Single Crystal

In this present work, organic nonlinear optical (NLO) material of bis (creatininium 2,4-dichlorobenzoate) (BCDC) crystal was well grown by slow evaporation method. Single crystal XRD data reveals that BCDC crystal in triclinic system with centrosymmetric space groupP1¯ . The functional groups presented in the grown crystal were confirmed by FT-IR and FT-Raman spectral studies. From the absorption and transmittance of UV-Visible spectrum, the lower cut-off wavelength of 310 nm was found in the UV region and good transmittance range of 65% in the visible region which is suitable for NLO application and the bandgap was found to be about 4.1 eV. The photoluminescence spectrum helps to detect crystallinity, crystalline defects and found red shift emission. Bond strength, fracture behavior, yield strength, brittleness index etc. were analyzed by Vickers microhardness test. The thermal stability of the material was confirmed by TG-DTA analysis. The nonlinear refraction (NLR), nonlinear absorption coefficient (NLA) and third order nonlinear susceptibility was investigated by Z-scan technique. Molecular geometry, Mulliken charge distribution, frontier molecular orbital analysis (FMO), natural bond orbital analysis (NBO) was computed by DFT calculations to the BCDC. The results of the investigations are presented in this article.

Synthesis, spectral, structural characterization and Hirshfeld surface analysis of bis(4-hydroxypyridinium) hexacholorostannate(IV) hybrid

Single-crystal XRD studies of Bis(4-hydroxypyridinium) hexacholorostannate(IV) reveals that the crystal belongs to a triclinic system with Pī space group. The X-ray crystallography structure has [C5H6ON]+ 0.5[SnCl6]2− asymmetric unit. The band gap value for the hybrid is 3.92 eV estimated using the Kubelka-Munk function. The Bond valence sum (BVS) of tin was calculated as 3.95 based on the Sn-Cl bond distances, which is close to its formal oxidation state of +4. Exploration of the intermolecular interactions and the crystal packing using Hirshfeld surface analysis, derived from single-crystal XRD data, reveals the close contacts associated with strong interactions.

Monoribbed‐Functionalized Macrobicyclic Iron(II) Complexes Decorated with Terminal Reactive and Vector Groups: Synthetic Strategy, Chemical Transformations and Structural Characterization

Comprehensive SummaryGeneral and straightforward synthetic strategy towards the iron(II) clathrochelates with functionalizing substituents in their apical capping and one of the three chelate ribbed fragments was developed. Their hexachloroclathrochelate precursors were prepared by the direct template condensation of dichloroglyoxime with a suitable boronic acid on the Fe2+ ion as a matrix and underwent a stepwise nucleophilic substitution with S2‐, N2‐ or O2‐bis‐nucleophiles, forming the alicyclic or aromatic N2‐, S2‐ or O2‐six‐membered fragments. Depending on the reaction conditions and precursor‐to‐dinucleophile molar ratios, iron(II) clathrochelates with one (S, O and N), two (S, O and N) or three (S and O) X2‐six‐membered ribbed substituent(s) were obtained. Their reactivity substantially decreases in a row: Cl6‐Cage &gt; Cl4X2‐Cage (where X = S, O or, especially, N) &gt; Cl2X4‐Cage (where X = S or O). The reactive monoribbed‐functionalized clathrochelates underwent further chemical transformations giving the target macrobicyclic complexes with terminal vector groups. As follows from the single crystal XRD data, their FeN6‐coordination polyhedra possess the geometry intermediate between a trigonal prism and a trigonal antiprism (φ = 21.3°—25.20°). Fe—N distances vary from 1.887(6) to 1.933(8) Å. Their 3D‐molecules, the hydrophobic–hydrophilic balance in which can be tuned using a ribbed functionalization, form in the crystals the intermolecular specific halogen bonds and/or hydrophobic interactions.

Suzuki Miyaura cross-coupling of 2-chloropyrazine with arylboronic acids catalyzed by novel palladium(II) ONO pincer complexes

The four novel ONO pincer type hydrazone ligands (H2L1, H2L2, H2L3 and H2L4) and their corresponding palladium(II) complexes of the type [Pd(L)(PPh3)] were synthesized and characterized by using FT-IR, UV–visible, 1H, and 13C NMR and spectroscopic techniques. And single-crystal XRD data revealed that all these complexes were adopted a distorted-square planar structure. These Pd (II) complexes were employed as catalysts for the Suzuki-Miyaura cross-coupling reactions of 2-chloropyrazine with various arylboronic acids and found superior activity under the optimized conditions in H2O/toluene media. The catalytic reaction progressed well with a low catalyst loading (0.01%) under an open-flask condition. The catalyst has demonstrated excellent recyclability.

Comparative experimental and DFT analysis of novel indole tagged [1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one hybrid

A novel indole tagged [1,3,4]thiadiazole-pyrimidin-5-one was synthesized using the [4+2] cycloaddition reaction between the 1,3,4-thiadiazole-tethered 1,3-diazabuta-1,3-diene and indole-ketene. The compound was structurally elucidated using different spectroscopic techniques (NMR, IR, and HRMS). The single-crystal X-ray diffraction analysis revealed that the molecule (6) (C19H11BrN4OS) was crystallized in a monoclinic space group with the unit cell factors, a = 14.6166(7) Å, b = 7.1516(4) Å, c = 17.1037(9) Å, α =g = 90°, b = 111.893(2)°, V = 1658.95(15) Å3 and Z = 4. The Hirshfeld analysis further disclosed that the H…H, C…H/H…C, and BR…H/H…BR contacts were the most significant contributors among the interacting atoms in the X-ray structure. Additionally, the geometrical and electronic properties of the molecular conjugate computed at the density functional theory (DFT) level in its ground state displayed a good linear correlation with the single-crystal XRD data. Additionally, the UV absorption band of 6 was observed to be due to the n→π* transition.

Zero‐field Slow Magnetic Relaxation Behavior of Dy2 in a Series of Dinuclear {Ln2} (Ln=Dy, Tb, Gd and Er) Complexes: A Combined Experimental and Theoretical Study

AbstractA series of dinuclear lanthanide(III) complexes having general formulae [Ln2L2(thd)4] ⋅ 2CH3CN {Ln=DyIII(1), TbIII(2), GdIII(3), ErIII(4)} were successfully synthesized using Schiff base (E)‐2‐((pyridin‐2‐ylmethylene)amino)phenol (LH) and co‐ligand 2,2,6,6‐Tetramethyl‐3,5‐heptanedione (Hthd). The single crystal XRD data shows that complexes possess a dinuclear planar [Ln2(μ2‐O)2]4+ core where phenolate oxygen atoms act as bridges between the two LnIII ions, and that the coordination sphere of LnIII with eight coordination has distorted trigonal dodecahedron geometry. The magnetic analysis shows complex 1 is a single molecule magnet having a zero‐field effective energy barrier (Ueff) of 54.02 K and relaxation time of τo=4.45×10−6 s. Field‐induced SMM behavior has been observed for 4 with an effective energy barrier of 26.9 K and τ0=2.4×10−9 s. CASSCF+RASSI‐SO calculations on 1, 2 and 4 provide deep insight regarding the electronic structure and single‐ion anisotropy of lanthanide ions. Further, using state‐of‐the‐art ab initio calculations, the nature of magnetic anisotropy and magnetic exchange interaction between the LnIII centers is analyzed to shed light on the magnetic dynamics of all the complexes 1–4.

Synthesis, structural characterization and Hirshfeld surface analysis of C[sbnd]H···O hydrogen-bonded supramolecular complexes of 18-crown-6 with imidazolinium derivatives

Two supramolecular complexes of 18-crown-6 (18C6) with1,3-dimethylimidazol-3-ium iodide and 1H-benzimidazol-3-ium iodide were synthesized successfully from methanolic solution by slow evaporation solution growth technique. Crystal structure of bis(1,3-dimethylimidazol-3-ium iodide)-18C6 (I) and bis(1H-benzimidazol-3-ium iodide)-18C6 (II) are elucidated by single-crystal X-ray diffraction analysis. It reveals that both belong to the monoclinic system with centrosymmetric space group P21/n. Hydrogen bonding interactions and weak Van der Waals forces construct the supramolecular assembly in the crystal packing. The characteristic functional groups present in the cocrystals are identified by FT-IR spectral analysis. Direct band gap energies estimated by diffuse reflectance spectra are 4.34 (I) and 3.94 eV (II). The scanning electron microscopy (SEM) images reveal the surface morphology of the complexes. Molecular interactions are analyzed by Hirshfeld surfaces, derived from single-crystal XRD data. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen bonding interactions.

Synthesis, crystal structure and in silico studies of novel 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-ones.

Herein, acetic acid mediated multicomponent synthesis of novel 2,4-dimethoxy-tetrahydropyrimido[4,5-b]quinolin-6(7H)-one (2,4-dimethoxy-THPQs) was reported. Single-crystal XRD analysis of four newly developed crystals of 2,4-dimethoxy-THPQs and their DFT study were also reported. The structure of all molecules was optimized using DFT B3LYP/6-31G(d) level and compared with the corresponding single-crystal XRD data. As a result, the theoretical and experimental geometrical parameters (bond lengths and bond angles) were found to be in good agreement. Frontier molecular orbital (FMO) and molecule electrostatic potential (MEP) analyses were used to investigate the physicochemical properties and relative reactivity of 2,4-dimethoxy-THPQs. The formation of strong C–H⋯O and N–H⋯O interaction was investigated by Hirshfeld analysis. Furthermore, electronic charge density concentration in 2,4-dimethoxy-THPQs was analysed by the Mulliken atomic charges which helps to predict the ability of 2,4-dimethoxy-THPQs to bind in the receptor. The molecular docking of the crystal structure of 2,4-dimethoxy-THPQs in the main protease (Mpro) of SARS-CoV-2 suggested that all four 2,4-dimethoxy-THPQs efficiently docked in Mpro. Furthermore, 2,4-dimethoxy-THPQs with a 3-chloro substitution in the phenyl ring have the highest binding affinity because of the additional formation of halogen bonds and highest dipole moment.

Self-Assembly of Unprotected Dipeptides into Hydrogels: Water-Channels Make the Difference.

Unprotected dipeptides are attractive building blocks for environmentally friendly hydrogel biomaterials by virtue of their low‐cost and ease of preparation. This work investigates the self‐assembling behaviour of the distinct stereoisomers of Ile‐Phe and Phe‐Ile in phosphate buffered saline (PBS) to form hydrogels, using transmission electron microscopy (TEM), attenuated total reflectance infrared spectroscopy (ATR‐IR), circular dichroism (CD), and oscillatory rheometry. Each peptide purity and identity was also confirmed by 1H‐ and 13C‐NMR spectroscopy and HPLC‐MS. Finally, single‐crystal XRD data allowed the key interactions responsible for the supramolecular packing into amphipathic layers or water‐channels to be revealed. The presence of the latter in the crystal structure is a distinctive feature of the only gelator of this work that self‐organizes into stable hydrogels, with fast kinetics and the highest elastic modulus amongst its structural isomers and stereoisomers.

Synthesis, characterization, molecular structure determination by single crystal X-ray diffraction, and Hirshfeld surface analysis of 7-fluoro-6-morpholino-3-phenylquinolin-1-ium chloride salt and computational studies of its cation

7-fluoro-6-morpholino-3-phenylquinolin-1-ium chloride 2 has been synthesized and characterised by various spectral and electrochemical studies besides its molecular structure determination by a single-crystal X-ray diffraction investigation. Computational studies by Austin Model-1 (AM1), SCF-MM2 and DFT/B3LYP to compare the structural data with the single crystal XRD data have been performed on the cation of 2. The compound is found to crystallize in a monoclinic system in space group P21/c with crystal data as a = 11.0497(4) Å, b = 8.8712 (3) Å, c = 17.5099 (5) Å, β = β = 97.605 (17), V = 1701.3 (10) Å3, Z = 4, density = 1.346 Mg/m3, F (000) = 720, T = 293 K. Hirshfeld surface plots and fingerprint plots are obtained on 2 which show hydrogen bond intermolecular interactions. Electrochemical studies reveal that 2 undergoes diffusion-controlled irreversible anodic electron transfer and that it fluoresces at 520 nm with an absorption at ∼ 430 nm. The molecular docking of 2 on EGFR-TK protein and its cell viability assay on hypopharyngeal cancer cell line (FaDu) through MTT assay promise a scope of using compound 2 as an anticancer drug.

Structural growth dynamics of 2, 3-Diaminopyridinium 4-carboxy butanoate single crystalline linear and nonlinear optimization: Spectroscopic and optoelectronics applications

Optically good quality organic linear and non linear single crystals of 2, 3- Diaminopyridinium 4-carboxy butanoate (DPCB) were grown by slow evaporation technique using methanol as solvent. In the present work DPCB grown single crystals with dimensions 11 × 7 × 4 mm3 were obtained in the period of 7 days using the methonal as a solvent.Powder XRD confirms the crystalline property, the lattice parameters are calculated from single crystal XRD data. DPCB crystals belong to monoclinic crystal system having space group of P21/c. The unit cell parameters are a = 7.705 Å, b = 21.462 Å and c = 7.845 Å. Structural confirmation of the crystal was carried out using 1H NMR and 13C NMR characterization studies. UV plot showed visible region transparency of the grown crystal. The calculated optical band gap is about 3.74 eV. Using Dielectric, the fall in εr values at slightly elevated and higher level of frequencies could result in gradual decrease in polarization mechanisms.From DC conductivity, the current was linearly increasing with the input applied voltage as well as temperature. The photoconductivity of DPCB crystal shows that both the dark and photo current rises in linear fashion with field applied. The photoluminescence study shows that the maximum intensity was observed at 520 nm which is attributed to green emission. The third order nonlinear optical properties of DPCB were investigated by Z-scan technique with pumped diode laser of wavelength 532 nm and the corresponding nonlinear refractive index, absorption coefficient and optical susceptibility were calculated.

Synthesis, spectral characterization, crystal examination, DFT method and molecular docking studies of 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(thiophen-2-yl)-1H-phenanthro[9,10-d]imidazole

We report a novel synthesis of 1-(2,3-dihydrobenzo[b][1,4]dioxin-7-yl)-2-(thiophen-2-yl)-1H-phenanthro [9,10-d]imidazole ( DDTP ) compound are conveniently found in one pot reaction. The novel compound DDTP had been characterized by FT-IR, 1 H-NMR and 13 C-NMR spectral techniques. The compound was also confirmed by single crystal XRD. The geometrical structure were optimized by density functional theory (DFT) method at B3LYP/6-31G (d,p) level of theory. The optimized geometrical parameters obtained by DFT calculation are in good agreement with single crystal XRD data. The stability and charge delocalization of the molecule were also studied by natural bond orbital (NBO) analysis. The HOMO-LUMO energies describe the charge transfer takes place within the molecule. Molecular electrostatic potential has been analyzed. The reported molecule used as a potential NLO material since it has high μβ 0 value. Hirshfeld surface analysis was carried out to detect the intermolecular interactions in the crystal structure. Molecular docking studies are performed to analyst the biological activity of the DDTP compound against standard drugs namely tetracycline, fluconazole and adriamycin with E.coli DNA gyrase, Cytochrome P450 14 alpha-sterol dimethylase (CYP51) and oxidised quinone reductase-2 inhibitors.

A Family of Lanthanide Hydroxo Carboxylates with 1D Polymeric Topology and Ln4 Butterfly Core Exhibits Switchable Supramolecular Arrangement.

The unique family of coordination polymers [Ln4(OH)2(piv)10(H2O)2]∞ of 11 lanthanides (Ln = La-Er) has been prepared by a simple solution method based on controlled hydrolysis. The ribbon-like polymeric structure consisting of connected tetranuclear clusters and supported by pivalate ligands and a framework of H-bonds has been revealed by single-crystal X-ray diffraction. While the compounds demonstrate similar PXRD patterns and unit cell parameters, the joint single-crystal XRD and pair distribution function data suggest the significant local structure change along the lanthanide series. The compounds exist as two packing polymorphs (α and β) with similar ribbon geometry, but different supramolecular arrangement of the ribbons. Dehydration of either polymorph does not disturb the tetranuclear core but leads to a translational symmetry loss along the ribbon and a transformation of the 3D-ordered crystal into a 2D-ordered mesostructure. Rehydration of the mesostructure leads to the β polymorph (except La and Ce), allowing the deliberate switching between the polymorphs via dehydration-rehydration evidenced by means of powder X-ray diffraction, pair distribution function analysis, and density functional theory calculations. Ab initio calculations reveal significant magnetic anisotropy of Ln3+ ions with ferro- and antiferromagnetic interactions within tetranuclear [Ln4(OH)2(piv)10(H2O)2] species. Magnetic susceptibility measurements demonstrated antiferromagnetic coupling, slow magnetic relaxation for Dy, Ho, and Er complexes, and field-induced single-chain magnetism for the Dy compound.

Synthesis, growth, XRD, NLO, CHNSO, structure by theoretical approach, dielectric, absorbance, photoconductivity and bio studies of 4-(4-Acetyl-5-Methyl-1H-1, 2, 3-Triazol-1-yl) Benzonitrile crystals for optical, opto-electronic, and photonics utilities

4-(4-Acetyl-5-Methyl-1H-1, 2, 3-Triazol-1-yl) Benzonitrile—AMHTYB crystal is effectively synthesized and grown successfully by slow-evaporation technique. The grown sample is monoclinic in nature which is identified by single-crystal XRD data analysis and its chemical formula is identified to be C12H10N4O. From the NLO study, the titled crystal is found to be 1.24 times than that of the crystal of KDP for NLO-SHG efficiency and is good for the optical applications. The AMHTYB crystal is subjected to dielectric and photoconductivity study, the synthesized crystal is a -ve photoconductive type of material and is of good material for electronic industry based on its effect on dielectrics. The absorbance cut-off is identified by UV–visible spectrum as 291 nm and the energy gap as 4.27 eV by Tauc’s plot for photonic effectiveness; the elemental calculations by CHNSO and by theoretical manner and the structural revelation by computational approach are also reported for the entitled AMHTYB crystalline specimen; the IC50 values portray the anti-diabetic utility of NLO crystals of versatile scalings.