scholarly journals Ultrasound-Assisted Synthesis and DFT Calculations of the Novel 1D Pb (II) Coordination Polymer with Thiosemicarbazone Derivative Ligand and Its Use for Preparation of PbO Clusters

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 682
Author(s):  
Jaber Dadashi ◽  
Younes Hanifehpour ◽  
Babak Mirtamizdoust ◽  
Mehdi Abdolmaleki ◽  
Elham Mohammadi Jegarkandi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Organic Ligand ◽  
Acetate Anion ◽  
Sonochemical Method ◽  
The Novel ◽  
One Dimensional ◽  
Homo And Lumo ◽  
Size And Morphology

In the present work, using a sonochemical method, a new lead (II) coordination 1D polymer, [Pb(L)2(CH3COO)]n (L = pyridine-4-carbaldehyde thiosemicarbazone) (1) was prepared. It was characterized structurally with different spectroscopic methods, such as SEM, IR spectroscopy, XRD, and elemental analysis. The coordination compound becomes a stair-step one-dimensional polymer in solid mode. The lead (II) ions have the coordination number of six (PbNS3O2) with two oxygen atoms from acetate anion and three sulfur atoms and one nitrogen atom from organic ligand. It contains a stereo-chemically active lone electron pair and the hemidirected coordination sphere. The high-intensity ultrasound is considered a flexible, environmentally friendly, and easy synthetic tool for the coordination compounds. PbO clusters was achieved with thermolyzing 1 at 180 ˚C with oleic acid (as a surfactant). Furthermore, the size and morphology of the created PbO clusters were assessed via SEM. The estimated gap of HOMO and LUMO is 3.275 eV based on DFT calculations.

scholarly journals Sonochemical Syntheses of a One-Dimensional Mg(II) Metal-Organic Framework: A New Precursor for Preparation of MgO One-Dimensional Nanostructure

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Arineh Tahmasian ◽  
Ali Morsali ◽  
Sang Woo Joo
Keyword(s):  
Metal Organic Framework ◽  
Sonochemical Method ◽  
Mgo Nanoparticles ◽  
One Dimensional ◽  
Air Atmosphere ◽  
Bulk Powder ◽  
Elemental Analyses ◽  
Metal Organic ◽  
Size And Morphology ◽  
Organic Framework

Nanostructure of aMgIImetal-organic framework (MOF), {[Mg(HIDC)(H2O)2]·1.5H2O}n(1) (H3IDC = 4,5-imidazoledicarboxylic acid), was synthesized by a sonochemical method and characterized by scanning electron microscopy, X-ray powder diffraction, IR spectroscopy, and elemental analyses. The effect of concentration of starting reagents on size and morphology of nanostructured compound1has been studied. Calcination of the bulk powder and nanosized compound1at 650°C under air atmosphere yields MgO nanostructures. Results show that the size and morphology of the MgO nanoparticles are dependent upon the particles size of compound1.

scholarly journals Topological correlators and surface defects from equivariant cohomology

2020 ◽  
Vol 2020 (9) ◽  
Author(s):  
Rodolfo Panerai ◽  
Antonio Pittelli ◽  
Konstantina Polydorou
Keyword(s):  
Quantum Mechanics ◽  
Equivariant Cohomology ◽  
Surface Defects ◽  
Star Product ◽  
Three Dimensional ◽  
Three Dimensions ◽  
Dimensional System ◽  
The Novel ◽  
One Dimensional ◽  
Dual Quantum

Abstract We find a one-dimensional protected subsector of $$ \mathcal{N} $$ N = 4 matter theories on a general class of three-dimensional manifolds. By means of equivariant localization we identify a dual quantum mechanics computing BPS correlators of the original model in three dimensions. Specifically, applying the Atiyah-Bott-Berline-Vergne formula to the original action demonstrates that this localizes on a one-dimensional action with support on the fixed-point submanifold of suitable isometries. We first show that our approach reproduces previous results obtained on S3. Then, we apply it to the novel case of S2× S1 and show that the theory localizes on two noninteracting quantum mechanics with disjoint support. We prove that the BPS operators of such models are naturally associated with a noncom- mutative star product, while their correlation functions are essentially topological. Finally, we couple the three-dimensional theory to general $$ \mathcal{N} $$ N = (2, 2) surface defects and extend the localization computation to capture the full partition function and BPS correlators of the mixed-dimensional system.

Synthesis of New Chalcogenide Materials. The Novel One-Dimensional Semiconductor K4 Ti3 S14

1987 ◽  
Vol 97 ◽  
Author(s):  
Steven A. Sunshine ◽  
Doris Kang ◽  
James A. Ibers
Keyword(s):  
Electrical Conductivity ◽  
Solid State ◽  
Alkali Metal ◽  
The Novel ◽  
Conductivity Measurements ◽  
One Dimensional ◽  
General Utility ◽  
Solid State Materials ◽  
Chalcogenide Materials

ABSTRACTThe use of A2 Q/Q melts (A - alkali metal, Q - S or Se) for the synthesis of new one-dimensional solid-state materials is found to be of general utility and is illustrated here for the synthesis of K4 Ti3 SI4. Reaction of Ti metal with a K2 S/S melt at 375°C for 50 h affords K4 Ti3 SI4. The structure possesses one-dimensional chains of seven and eightcoordinate Ti atoms with each chain isolated from all others by surrounding K atoms. There are six S-S pairs (dave - 2.069(3) Å) so that the compound is one of TiIV and may be described as K4 [Ti3 (S)2 (S2)6]. Electrical conductivity measurements indicate that this material is a semiconductor.

scholarly journals Self-Consistent Solution of the Multi Band Boltzmann, Poisson and Hole-Continuity Equations

VLSI Design ◽  
1998 ◽  
Vol 6 (1-4) ◽  
pp. 257-260
Author(s):  
Surinder P. Singh ◽  
Neil Goldsman ◽  
Isaak D. Mayergoyz
Keyword(s):  
Boltzmann Transport Equation ◽  
The Novel ◽  
Boltzmann Transport ◽  
One Dimensional ◽  
Bipolar Junction Transistor ◽  
Continuity Equations ◽  
The Poisson Equation ◽  
Curvilinear Grid ◽  
Consistent Solution ◽  
Junction Transistor

The Boltzmann transport equation (BTE) for multiple bands is solved by the spherical harmonic approach. The distribution function is obtained for energies greater than 3 eV. The BTE is solved self consistently with the Poisson equation for a one dimensional npn bipolar junction transistor (BJT). The novel features are: the use of boundary fitted curvilinear grid, and Scharfetter Gummel type discretization of the BTE.

Synthesis, Electronic Structure and Anti-Cancer Activity of the Phenyl Substituted Pyrazolo[1,5-a][1,3,5]triazines

2021 ◽  
Vol 25 ◽  
Author(s):  
Evgenia S. Veligina ◽  
Nataliya V. Obernikhina ◽  
Stepan G. Pilyo ◽  
Oleksiy D. Kachkovsky ◽  
Volodymyr S. Brovarets
Keyword(s):  
Electronic Transition ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Anti Cancer ◽  
Protein Molecules ◽  
Biological Affinity ◽  
Cancer Types ◽  
Derivatives Of ◽  
Cancer Activity

: Background: Synthesis of a series of 2-(dichloromethyl)pyrazolo[1,5- a][1,3,5]triazines was carried out and evaluated in vitro for their anticancer activity against a panel of 60 cell lines derived from nine cancer types. The joint quantum-chemical and experimental study of the influence of the extended πconjugated phenyl substituents on the electron structure of the pyrazolo[1,5-a][1,3,5]triazines as Pharmacophores were performed. It is shown that the decrease in the barriers to the rotation of phenyl substituents in compounds 1-7 possibly leads to an increase in the anti-cancer activity, which is in agreement with the change in the parameter biological affinity ϕ0. Analysis of the S0 → S1 electronic transitions (π→π*) of the pyrazolo[1,5-a][1,3,5]triazines shows that an increase in their intensity correlates with anti-cancer activity. Thus, the introduction of phenyl substituents increases the likelihood of investigated pyrazolo[1,5-a][1,3,5]triazines interacting with protein molecules (Biomolecule) by the π stacking mechanism. In both methyl and phenyl derivatives of pyrazolo[1,5-a][1,3,5]triazines, the second electronic transition includes the n-MO (the level of the lone electron pair in two-coordinated nitrogen atoms). The highest intensity of the η→π* electronic transition is observed in pyrazolo[1,5-a][1,3,5]triazine with pyridine residue, which does not exhibit anti-cancer activity, but exhibits antiviral activity [13]. It can be assumed that the possibility of the formation of [Pharmacophore-Biomolecule] complex by hydrogen bonding ([H-B]) mechanism with protein molecules increases.

scholarly journals Crystal structures of the dioxane hemisolvates ofN-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide and bis[N-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide]

2017 ◽  
Vol 73 (10) ◽  
pp. 1409-1413 ◽  
Author(s):  
Robert Rosin ◽  
Wilhelm Seichter ◽  
Monika Mazik
Keyword(s):  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Halogen Bonds ◽  
Host Interactions ◽  
Compound Ii ◽  
Noncovalent Bonding

The syntheses and crystal structures ofN-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide dioxane hemisolvate, C11H10BrN3O·0.5C4H8O2, (I), and bis[N-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide] dioxane hemisolvate, 2C11H9Br2N3O·0.5C4H8O2, (II), are described. The molecules adopt a conformation with the N—H hydrogen pointing towards the lone electron pair of the adjacent naphthyridine N atom. The crystals of (I) are stabilized by a three-dimensional supramolecular network comprising N—H...N, C—H...N and C—H...O hydrogen bonds, as well as C—Br...π halogen bonds. The crystals of compound (II) are stabilized by a three-dimensional supramolecular network comprising N—H...N, C—H...N and C—H...O hydrogen bonds, as well as C—H...π contacts and C—Br...π halogen bonds. The structure of the substituent attached in the 7-position of the naphthyridine skeleton has a fundamental influence on the pattern of intermolecular noncovalent bonding. While the Br atom of (I) participates in weak C—Br...Oguestand C—Br...π contacts, the Br atoms of compound (II) are involved in host–host interactionsviaC—Br...O=C, C—Br...N and C—Br...π bonding.

scholarly journals The Synthesis and Characterization of a Novel One-Dimensional Bismuth (III) Coordination Polymer as a Precursor for the Production of Bismuth (III) Oxide Nanorods

Crystals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 113
Author(s):  
Younes Hanifehpour ◽  
Babak Mirtamizdoust ◽  
Jaber Dadashi ◽  
Ruiyao Wang ◽  
Mahboube Rezaei ◽  
...  
Keyword(s):  
Single Crystal ◽  
Coordination Compound ◽  
Organic Ligand ◽  
One Dimensional ◽  
X Ray ◽  
X Ray Crystallography ◽  
Oxide Nanorods ◽  
Pure Phase ◽  
3D Framework

A novel Bi (III) coordination compound, [Bi(HQ)(Cl)4]n ((Q = pyridine-4-carbaldehyde thiosemicarbazone), was prepared in this research using a sonochemical technique. SEM, infrared spectroscopy (IR), XRD, and single-crystal X-ray analysis were utilized to analyze the Bi(III) coordination compound. The structure determined using single-crystal X-ray crystallography indicates that the coordination compound is a 1D polymer in solid state and that the coordination number of bismuth (III) ions is six, (BiSCl5), with one S donor from the organic ligand and five Cl donors from anions. It is equipped with a hemidirectional coordination sphere. It is interesting that the ligand has been protonated in the course of the reaction with a Cl- ion balancing the charge. This compound’s supramolecular properties are directed and regulated by weak directional intermolecular interactions. Through π–π stacking interactions, the chains interact with one another, forming a 3D framework. Thermolysis of the compound at 170 °C with oleic acid resulted in the formation of pure phase nanosized Bi (III) oxide. SEM technique was used to examine the morphology and size of the bismuth (III) oxide product produced.

scholarly journals Synthesis, Single Crystal Structural Investigation, Hirshfeld Surface Analysis, Thermoanalysis and Spectroscopic Study of Two New Cu(II) and Co(II) Transition-Metal Complexes

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 986
Author(s):  
Rim Boubakri ◽  
Mirosław Szybowicz ◽  
Mariola Sadej ◽  
Sarra Soudani ◽  
Frédéric Lefebvre ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Single Crystal ◽  
Organic Ligand ◽  
Free Water ◽  
Pyrimidine Ring ◽  
Water Molecules ◽  
Absorption Bands ◽  
Infrared And Raman Spectroscopy ◽  
Homo And Lumo ◽  
Coordinated Water

Two new complexes, [Cu(dimpyr)2(H2O)2](NO3)2.2H2O (1) and (Hamdimpy)2[CoCl4].H2O (2), with the monodentate ligand 2-amino-6-methylpyrimidin-4-(1H)-one (dimpyr) and the countercation 4-amino-2,6-dimetylpyrimidium (Hamdimpy), respectively, were prepared and characterized by single crystal X-ray diffraction, elemental analysis and IR spectroscopy. In (1), the Cu(II) cation is tetracoordinated, in a square plan fashion, by two nitrogen atoms from the pyrimidine ring of the organic ligand and two oxygen atoms of two coordinated water molecules. In the atomic arrangement, the CuO2N2 square planes are interconnected via the formation of O-H…O hydrogen bonds involving both coordinated and free water molecules and NO3− nitrate anions to form inorganic layers parallel to the (a, b) plane at z = (2n + 1)/4. In (2), the central atom Co(II) is four-coordinated in a distorted tetrahedral fashion by four Cl− ions. The [CoCl4]2− tetrahedra are arranged parallel to the plane (110) at x = (2n + 1)/2 and the organic cations are grafted between them by establishing with them hydrogen bonds of CH…Cl and NH…Cl types. The vibrational absorption bands were identified by infrared and Raman spectroscopy. Intermolecular interactions were investigated via Hirshfeld surfaces and electronic properties such as HOMO and LUMO energies were derived. The two compounds were characterized by thermal analysis to determine their thermal behavior with respect to temperature.

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