scholarly journals Structural, Non-Covalent Interaction, and Natural Bond Orbital Studies on Bromido-Tricarbonyl Rhenium(I) Complexes Bearing Alkyl-Substituted 1,4-Diazabutadiene (DAB) Ligands

Crystals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 267 ◽  
Author(s):  
Reza Kia ◽  
Azadeh Kalaghchi
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Carbonyl Groups ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Distorted Octahedral ◽  
Elemental Analyses ◽  
Ft Ir ◽  
Solid State Structures

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene, 2,4-Me2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene, 2,4-Me2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene, 2,4,6-Me3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene, 2,6-ipr2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR, 1H-NMR, 13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each complex, the Re(I) centre shows a distorted octahedral shape with a facial geometry of carbonyl groups. The gas phase geometry of the complexes was identified by density functional theory. Interesting intermolecular n…π* interactions of complexes 1 and 3 were investigated by non-covalent interaction index (NCI), and natural bond orbital (NBO) analyses. The intramolecular n…σ*, σ…π*, π…σ* interactions were also studied in complexes 3 and 4.

scholarly journals A binuclear Cd(II) complex containing bridging pyrimidine-based ligands

2020 ◽  
Vol 75 (3) ◽  
pp. 287-293
Author(s):  
Samireh Hosseini ◽  
Zahra Mardani ◽  
Keyvan Moeini ◽  
Cameron Carpenter-Warren ◽  
Alexandra M.Z. Slawin ◽  
...  
Keyword(s):  
Density Functional ◽  
Natural Bond Orbital ◽  
Distribution Patterns ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
H Nmr ◽  
Crystal Network ◽  
Ft Ir ◽  
Orbital Analysis

AbstractIn this work, a pyrimidine-based ligand, N′-(amino(pyrimidin-2-yl)methylene)pyrimidine-2-carbohydrazonamide hydrate (APPH · H2O), and its binuclear complex of cadmium, [Cd(μ-APPH)Br]2, 1, were prepared and identified by elemental analysis, FT-IR, 1H NMR spectroscopy as well as single-crystal X-ray diffraction. X-ray structure analysis of 1 revealed octahedrally coordinated cadmium centers with a CdN4Br2 environment containing two bridging APPH ligands; each APPH ligand acts as an N4-donor (N2-donor toward each cadmium atom) and forms two five-membered chelate rings that are approximately perpendicular to each other. In the network of 1, the N–H · · · Br hydrogen bonds form motifs such as ${\rm{R}}_{\rm{2}}^{\rm{2}}(12,{\rm{ }}14),{\rm{ R}}_{\rm{6}}^{\rm{6}}(24,{\rm{ }}26,{\rm{ }} \ldots ,{\rm{ }}46).$ The crystal network is further stabilized by π-π stacking interactions between pyrimidine rings. The optimized structures of the ligand and complex were investigated along with their charge distribution patterns by density functional theory and natural bond orbital analysis, respectively.

A Density Functional Theory Study of 3,5-dichlorosalicyliden-p-iminoacetophenone oxime Complexes with Co, Ni, Cu and Zn Metals

2019 ◽  
Vol 41 (5) ◽  
pp. 770-770
Author(s):  
Ali apan Ali apan ◽  
Erdal Canpolat Erdal Canpolat ◽  
Henar Sleman and Niyazi Bulut Henar Sleman and Niyazi Bulut
Keyword(s):  
Metal Complexes ◽  
Density Functional ◽  
Azomethine Nitrogen ◽  
Carboxyl Oxygen Atom ◽  
Tetrahedral Geometry ◽  
Functional Theory ◽  
X Ray ◽  
Mechanical Methods ◽  
Elemental Analyses ◽  
Ft Ir

In this work, new Schiff baz ligand was synthesized by reaction of p-iminoacetophenone oxime with 3,5-dichlorosalicylaldehyde. Metal complexes of Co+2, Ni+2, Cu+2 and Zn+2 acetate metal salts were synthesized with this ligand. The ligand and complexes are characterized in experimental by their elemental analyses, X-ray, 1H-NMR, 13C-NMR, UV-Vis, FT-IR, magnetic susceptibility and thermogravimetric analyses (TGA) and also have been investigated by using quantum mechanical methods. The transition metals are coordinated to the schiff base through the azomethine nitrogen and the carboxyl oxygen atom. Obtained metal complexes were studied the magnetic properties and their geometries were determined. Co+2, Ni+2 and Zn+2 complexes have been found tetrahedral geometry and Cu+2 complex has been found four coordinated geometry.

Intra- and intermolecular interactions in a series of chlorido-tricarbonyl-diazabutadienerhenium(I) complexes: structural and theoretical studies

2020 ◽  
Vol 76 (3) ◽  
pp. 417-426 ◽  
Author(s):  
Reza Kia ◽  
Azadeh Kalaghchi
Keyword(s):  
Intermolecular Interactions ◽  
Density Functional ◽  
Metal Carbonyl ◽  
Lone Pair ◽  
Carbonyl Complexes ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Covalent Interaction ◽  
Metal Carbonyl Complexes

A series of new chlorido-tricarbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis(2,4-dimethylbenzene)-1,4-diazabutadiene (L1), N,N′-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L2), N,N′-bis(2,4,6-trimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene (L3) and N,N′-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra- and intermolecular interactions in the complexes, respectively. The most important studied interactions in these metal carbonyl complexes are n→π*, n→σ* and π→π*. Among complexes 1–4, only 2 shows interesting intermolecular n→π* interactions due to lp(C[triple-bond]O)...π* and lp(Cl)...π* (lp = lone pair) contacts.

Theoretical and experimental study of new nonlinear optical material nicotinohydrazide

2021 ◽  
pp. 2050007
Author(s):  
C. Deepa ◽  
M. Anbuchezhiyan ◽  
Rajendran Sribalan
Keyword(s):  
Density Functional ◽  
Level Density ◽  
Thermal Studies ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
Growth Technique ◽  
Cell Parameters ◽  
B3lyp Method ◽  
Ft Ir ◽  
Uv Visible

Pyridine-3-carbohydrazide (NIH) crystal is grown by slow evaporation solution growth technique and the single crystal X-ray diffraction experiment confirms cell parameters and space group. The FT-IR and FT-Raman studies are used to identify the functional groups in the compound Nicotinohydrazide. The thermal studies are conducted using thermogravimetric analysis and differential thermal analysis, the UV–Visible transmission spectrum of NIH is recorded within the range of 400–800[Formula: see text]nm. Besides, in order to know the optical properties of the material at molecular level, density functional theory (DFT) has been employed using B3LYP method at 6-[Formula: see text] (d,p). The electric dipole moment and first-order hyperpolarizability are calculated and found to be high. The second-order NLO studies for NIH crystal are done and it is compared with KDP.

Synthesis, Crystal Structure and Optical Properties of Silver Complex with 2-Amino-4-Methylthiazole

2015 ◽  
Vol 1096 ◽  
pp. 143-146
Author(s):  
Rui Ting Xue ◽  
Wei Song Sun ◽  
Si Rong Yu
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Density Functional Theory Method ◽  
Nonlinear Optical Properties ◽  
Diffusion Method ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Ft Ir

The complex of 2-amino-4-methylthiazole with silver [Ag (C4H6N2S)2.(CH3)2CO] had been synthesized and characterized by elemental analysis, FT-IR and UV-vis spectra. Crystals of the complex were obtained through solvent diffusion method and the structure had been determined by single crystal X-ray diffraction. The nonlinear optical properties were investigated with the density functional theory method. The calculated results show that the complex has high hyperpolarizability of 316.8×10-30esu and the metal irons play an important role for the nonlinear optical properties.

scholarly journals Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

2016 ◽  
Vol 35 (2) ◽  
pp. 169
Author(s):  
Ufuk Çoruh ◽  
Reşat Ustabaş ◽  
Hakkı Türker Akçay ◽  
Emra Menteşe ◽  
Ezequiel M. Vazquez Lopez
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Ft Ir ◽  
Experimental And Theoretical Studies ◽  
Homo Lumo

In this study, 4-[(4-methyl-5-phenyl-4<em>H</em>-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO–LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.

syn and anti conformations in 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts

2014 ◽  
Vol 70 (5) ◽  
pp. 493-497 ◽  
Author(s):  
Alexandr V. Yatsenko ◽  
Ksenia A. Paseshnichenko
Keyword(s):  
Density Functional Theory ◽  
Benzoic Acid ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Octahedral Environment ◽  
Carboxylate Groups ◽  
Distorted Octahedral ◽  
Benzene Rings

The crystal structures of 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoic acid, C13H9N3O5, (I), ammonium 2-hydroxy-5-[(E)-phenyldiazenyl]benzoate, NH4 +·C13H9N2O3 −, (II), and sodium 2-hydroxy-5-[(E)-(4-nitrophenyl)diazenyl]benzoate trihydrate, Na+·C13H8N3O5 −·3H2O, (III), have been determined using single-crystal X-ray diffraction. In (I) and (III), the phenyldiazenyl and carboxylic acid/carboxylate groups are in an anti orientation with respect to each other, which is in accord with the results of density functional theory (DFT) calculations, whereas in (II), the anion adopts a syn conformation. In (I), molecules form slanted stacks along the [100] direction. In (II), anions form bilayers parallel to (010), the inner part of the bilayers being formed by the benzene rings, with the –OH and –COO− substituents on the bilayer surface. The NH4 + cations in (II) are located between the bilayers and are engaged in numerous N—H...O hydrogen bonds. In (III), anions form layers parallel to (001). Both Na+ cations have a distorted octahedral environment, with four octahedra edge-shared by bridging water O atoms, forming [Na4(H2O)12]4+ units.

scholarly journals Unifying Molecular Weights of Highly Linear Polyethylene Waxes through Unsymmetrical 2,4-Bis(imino)pyridylchromium Chlorides

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5584
Author(s):  
Badral Gansukh ◽  
Qiuyue Zhang ◽  
Chantsalnyam Bariashir ◽  
Arumugam Vignesh ◽  
Yanping Ma ◽  
...  
Keyword(s):  
Catalytic Performance ◽  
Polymerization Reaction ◽  
Distorted Octahedral Geometry ◽  
X Ray Diffraction ◽  
Linear Polyethylene ◽  
Molecular Weights ◽  
Polymer Properties ◽  
Distorted Octahedral ◽  
Ft Ir ◽  
Solid State Structures

By dealing CrCl3∙3THF with the corresponding ligands (L1–L5), an array of fluoro-substituted chromium (III) chlorides (Cr1–Cr5) bearing 2-[1-(2,4-dibenzhydryl-6-fluoro- phenylimino)ethyl]-6-[1-(arylimino)ethyl]pyridine (aryl = 2,6-Me2Ph Cr1, 2,6-Et2Ph Cr2, 2,6-iPr2Ph Cr3, 2,4,6-Me3Ph Cr4, 2,6-Et2-4-MePh Cr5) was synthesized in good yield and validated via Fourier Transform Infrared (FT-IR) spectroscopy and elemental analysis. Besides the routine characterizations, the single-crystal X-ray diffraction study revealed the solid-state structures of complexes Cr2 and Cr4 as the distorted-octahedral geometry around the chromium center. Activated by either methylaluminoxane (MAO) or modified methylaluminoxane (MMAO), all the chromium catalysts exhibited high activities toward ethylene polymerization with the MMAO-promoted polymerizations far more productive than with MAO (20.14 × 106 g (PE) mol−1 (Cr) h−1 vs. 10.03 × 106 g (PE) mol−1 (Cr) h−1). In both cases, the resultant polyethylenes were found as highly linear polyethylene waxes with low molecular weights around 1–2 kg mol−1 and narrow molecular weight distribution (MWD range: 1.68–2.25). In general, both the catalytic performance of the ortho-fluorinated chromium complexes and polymer properties have been the subject of a detailed investigation and proved to be highly dependent on the polymerization reaction parameters (including cocatalyst type and amount, reaction temperature, ethylene pressure and run time).

Investigation of the effect of the N-oxidation process on the interaction of selected pyridine compounds with biomacromolecules: structural, spectral, theoretical and docking studies

2019 ◽  
Vol 75 (6) ◽  
pp. 750-757
Author(s):  
Mohammad Hakimi ◽  
Fereshteh Sadeghi ◽  
Nourollah Feizi ◽  
Keyvan Moeini ◽  
Monika Kučeráková ◽  
...  
Keyword(s):  
Density Functional ◽  
Distribution Patterns ◽  
Nbo Analysis ◽  
Docking Studies ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Neutral Compound ◽  
Docking Calculations ◽  
Ft Ir

Two new N-oxide compounds, namely glycinium 2-carboxy-1-(λ1-oxidaneyl)-1λ4-pyridine-6-carboxylate–glycine–water (1/1/1), C2H6NO2 +·C7H4NO5 −·C2H5NO2·H2O or [(2,6-HpydcO)(HGLY)(GLY)(H2O)], 1, and methyl 6-carboxy-1-(λ1-oxidaneyl)-1λ4-pyridine-2-carboxylate, C8H7NO5 or 2,6-HMepydcO, 2, were prepared and identified by elemental analysis, FT–IR, Raman spectroscopy and single-crystal X-ray diffraction. The X-ray analysis of 1 revealed an ionic compound containing a 2,6-HpydcO− anion, a glycinium cation, a neutral glycine molecule and a water molecule. Compound 2 is a neutral compound with two independent units in its crystal structure. In addition to the hydrogen bonds, the crystal network is stabilized by π–π stacking interactions of the types pyridine–carboxylate and carboxylate–carboxylate. The thermodynamic stability and charge-distribution patterns for isolated molecules of 2,6-H2pydcO and 2,6-HMepydcO, and their two similar derivatives, pyridine-2,6-dicarboxylic acid (2,6-H2pydc) and dimethyl 1-(λ1-oxidaneyl)-1λ4-pyridine-2,6-dicarboxylate (2,6-Me2pydcO), were studied by density functional theory (DFT) and natural bond orbital (NBO) analysis, respectively. The ability of these compounds and their analogues to interact with nine selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS and Top II) was investigated using docking calculations.

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