L-Argininium phosphite – a new candidate for NLO materials

2015 ◽  
Vol 71 (5) ◽  
pp. 415-421 ◽  
Author(s):  
Vahram V. Ghazaryan ◽  
Boris A. Zakharov ◽  
Aram M. Petrosyan ◽  
Elena V. Boldyreva
Keyword(s):  
Phosphorous Acid ◽  
Molar Ratio ◽  
Asymmetric Unit ◽  
Salt Formation ◽  
Nlo Properties ◽  
Carboxylate Groups ◽  
Protonated Amine ◽  
Nlo Materials ◽  
Ir And Raman ◽  
Ratio Of Components

In order to investigate the possibility of salt formation in the L-Arg–H3PO3–H2O system, single crystals of L-argininium phosphite, C6H15N4O2+·H2PO3−, were prepared by evaporation of an aqueous solution containing equimolar quantities of L-arginine and phosphorous acid. The asymmetric unit contains one L-argininium(+) cation and one phosphite [HPO2(OH)]−anion. The phosphite anions form chains parallel to [010] by O—H...O hydrogen bonding, with an O...O distance of 2.630 (3) Å. The protonated amine and guanidyl groups of the L-argininium(+) cations form N—H...O hydrogen bonds with the carboxylate groups and anions. The IR and Raman spectra are discussed in relation to the crystal structure. The salt displays nonlinear optical (NLO) properties. Another salt was obtained from a solution with a 1:2 molar ratio of components, but was characterized by vibrational spectra only.

Effect of Hydrated Metal Salts on the Coordination Product of Cobalt(II) halide and PNP Type Ligand, 2,6-bis(di-tertbutylphosphinomethyl) pyridine

2018 ◽  
Author(s):  
Tasneem Siddiquee ◽  
Abdul Goni
Keyword(s):  
Metal Salts ◽  
Molar Ratio ◽  
Pincer Complexes ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Pincer Ligand ◽  
Tetrahedral Geometry ◽  
X Ray ◽  
Distorted Tetrahedral Geometry ◽  
Cobalt Center

Chemical treatment of CoX<sub>2</sub><b><sup>. </sup></b>6H<sub>2</sub>O (X = Cl, Br, I) with the potentially tridentate PNP pincer ligand 2,6-bis(di-<i>tert</i>-butylphosphinomethyl)pyridine in 1:1 molar ratio results in cobalt(II) halide-PNP pincer complexes. The effect of the hydrated metal source on molecular structure and geometry of the complexes was studied by single crystal X-ray diffraction analysis. The complexes are neutral and the cobalt center adopts a penta-coordinate system with potential atropisomerization. Within the unit cell there are two distinct molecules per asymmetric unit. One of the two phosphorus atoms in the PNP ligand was observed to be partially oxidized to phosphinoxide. Disorder in the structure reflects a mixture of square pyramidal and distorted tetrahedral geometry.

The effect of partial methylation of the glycine amino group on crystal structure inN,N-dimethylglycine and its hemihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o283-o287 ◽  
Author(s):  
Vasily S. Minkov ◽  
Elena V. Boldyreva
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecules ◽  
Amino Group ◽  
Asymmetric Unit ◽  
Partial Methylation ◽  
Space Groups ◽  
Carboxylate Groups ◽  
Anhydrous Compound ◽  
Additional Hydrogen

N,N-Dimethylglycine, C4H9NO2, and its hemihydrate, C4H9NO2·0.5H2O, are discussed in order to follow the effect of the methylation of the glycine amino group (and thus its ability to form several hydrogen bonds) on crystal structure, in particular on the possibility of the formation of hydrogen-bonded `head-to-tail' chains, which are typical for the crystal structures of amino acids and essential for considering amino acid crystals as mimics of peptide chains. Both compounds crystallize in centrosymmetric space groups (PbcaandC2/c, respectively) and have twoN,N-dimethylglycine zwitterions in the asymmetric unit. In the anhydrous compound, there are no head-to-tail chains but the zwitterions formR44(20) ring motifs, which are not bonded to each other by any hydrogen bonds. In contrast, in the crystal structure ofN,N-dimethylglycinium hemihydrate, the zwitterions are linked to each other by N—H...O hydrogen bonds into infiniteC22(10) head-to-tail chains, while the water molecules outside the chains provide additional hydrogen bonds to the carboxylate groups.

A two-dimensional CdII coordination polymer with 2,2′-(disulfanediyl)dibenzoate and 1,10-phenanthroline ligands

2014 ◽  
Vol 70 (5) ◽  
pp. 517-521
Author(s):  
Yu-Xiu Jin ◽  
Fang Yang ◽  
Li-Min Yuan ◽  
Chao-Guo Yan ◽  
Wen-Long Liu
Keyword(s):  
Coordination Polymer ◽  
Three Dimensional ◽  
Phen Ligand ◽  
Supramolecular Architecture ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Carboxylate Groups ◽  
Phenanthroline Ligand ◽  
Phenanthroline Ligands

In poly[[μ3-2,2′-(disulfanediyl)dibenzoato-κ5 O:O,O′:O′′,O′′′](1,10-phenanthroline-κ2 N,N′)cadmium(II)], [Cd(C14H8O4S2)(C12H8N2)] n , the asymmetric unit contains one CdII cation, one 2,2′-(disulfanediyl)dibenzoate anion (denoted dtdb2−) and one 1,10-phenanthroline ligand (denoted phen). Each CdII centre is seven-coordinated by five O atoms of bridging/chelating carboxylate groups from three dtdb2− ligands and by two N atoms from one phen ligand, forming a distorted pentagonal–bipyramidal geometry. The CdII cations are bridged by dtdb2− anions to give a two-dimensional (4,4) layer. The layers are stacked to generate a three-dimensional supramolecular architecture via a combination of aromatic C—H...π and π–π interactions. The thermogravimetric and luminescence properties of this compound were also investigated.

scholarly journals Crystal structure of poly[diaquabis(μ5-benzene-1,3-dicarboxylato)(N,N-dimethylformamide)cadmium(II)disodium(I)]

2017 ◽  
Vol 73 (11) ◽  
pp. 1599-1602 ◽  
Author(s):  
Matimon Sangsawang ◽  
Kittipong Chainok ◽  
Nanthawat Wannarit
Keyword(s):  
Crystal Structure ◽  
Coordination Polymer ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Water Molecules ◽  
Asymmetric Unit ◽  
Carboxylate Groups ◽  
Benzene Rings ◽  
Coordinated Water ◽  
Coordinate Geometry

The title compound, [CdNa2(C8H4O4)2(C3H7NO)(H2O)2]nor [CdNa2(1,3-bdc)2(DMF)(H2O)2]n, is a new CdII–NaIheterobimetallic coordination polymer. The asymmetric unit consists of one CdIIatom, two NaIatoms, two 1,3-bdc ligands, two coordinated water molecules and one coordinated DMF molecule. The CdIIatom exhibits a seven-coordinate geometry, while the NaIatoms can be considered to be pentacoordinate. The metal ions and their symmetry-related equivalents are connectedviachelating–bridging carboxylate groups of the 1,3-bdc ligands to generate a three-dimensional framework. In the crystal, there are classical O—H...O hydrogen bonds involving the coordinated water molecules and the 1,3-bdc carboxylate groups and π–π stacking between the benzene rings of the 1,3-bdc ligands present within the frameworks.

Zwei neue Bis(trimethylsilyl)aminoderivate des Antimons: MeSb(N{SiMe3}2)2 und MeCl2Sb(N{SiMe3}2)2

1985 ◽  
Vol 40 (7) ◽  
pp. 872-877 ◽  
Author(s):  
W. Kolondra ◽  
W. Schwarz ◽  
J. Weidlein
Keyword(s):  
Raman Spectra ◽  
Structure Determination ◽  
Ir And Raman Spectra ◽  
Molar Ratio ◽  
Monoclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
R Value ◽  
New Compounds ◽  
Ir And Raman

Abstract Unexpectedly the reaction of SbCl3 with Na(N{SiMe3}2) in a 1:3 molar ratio forms MeSb(N{SiMe3}2)2, I, (Me = CH3) and other trimethylsilyl compounds. The colourless and liquid methylstibane derivative I is monomeric in solution and forms MeSbCl2(N{SiMe3}2)2 (II) on reaction with SO2Cl2. Both new compounds have been characterized by analyses, NMR, IR and Raman spectra. The X-ray structure determination for II shows the monoclinic space group P21/C with 4 monomeric units per cell. The structure was refined to an R-value of 0,052.

scholarly journals Bis(tetraethylammonium) oxalate dihydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2382-o2383 ◽  
Author(s):  
Timothy J. McNeese ◽  
Robert D. Pike
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Molar Ratio ◽  
Water Molecules ◽  
Oxalate Dihydrate ◽  
Carboxylate Groups ◽  
Graph Set ◽  
Oxalate Ion

The title compound, 2C8H20N+·C2O42−·2H2O, synthesized by neutralizing H2C2O4·2H2O with (C2H5)4NOH in a 1:2 molar ratio, is a deliquescent solid. The oxalate ion is nonplanar, with a dihedral angle between carboxylate groups of 64.37 (2)°. O—H...O hydrogen bonds of moderate strength link the O atoms of the water molecules and the oxalate ions into rings parallel to thecaxis. The rings exhibit the graph-set motifR44(12). In addition, there are weak C—H...O interactions in the crystal structure.

Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials

2010 ◽  
Vol 63 (5) ◽  
pp. 836 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Zhong-Min Su ◽  
Wei Guan ◽  
Chun-Guang Liu ◽  
Li-Kai Yan ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Phenyl Ring ◽  
Density Functional ◽  
Organic Ligand ◽  
Second Order ◽  
Inorganic Hybrid ◽  
Nlo Properties ◽  
Nlo Response ◽  
Non Linear ◽  
Nlo Materials

The second-order non-linear optical (NLO) response of organoimido-substituted hexamolybdates has been tuned from 218.61 × 10–30 to 490.10 × 10–30 esu. The dipole polarizabilities and second-order nonlinear optical (NLO) properties of organoimido derivatives of hexamolybdates have been investigated by using the time-dependent density functional response theory (TDDFT). The electron withdrawing ability of F (fluorine) has played an important role in tuning the second-order NLO response in this class of organic-inorganic hybrid compounds; particularly system 6 [Mo6O18(NC16H8F2(CF3)2I)]2– with the static second-order polarizability (βvec ) computed to be 490.10 × 10–30 esu. Thus, our studied systems have the feasibility to be excellent tuneable second-order NLO materials. The analysis of the major contributions to the βvec value suggests that the charge transfer (CT) from POM to organic ligand (D-A) along the z-axis has been enhanced with addition of F atoms at the end phenyl ring which directs head (POM) to tail (fluorinated ring) charge transfer. The computed βvec values have been tuned by incorporation of different halogen atoms at the end phenyl ring of organoimido segment. Furthermore, substitution of two trifluoromethyl (–CF3) groups sideways along with iodine (I) at the terminus of end phenyl ring in the organoimido ligand has a striking influence on tuning the optical non-linearity, as CT from POM to the organoimido ligand was significantly increased. These systematic small changes in molecular composition by substitution of different halogen groups leads to a tuning the NLO response; the so-called ‘ripple effect’ catches this point nicely. Thus, the present investigation provides thought provoking insight into the tuneable NLO properties of organoimido-substituted hexamolybdates.

A new two-dimensional manganese(II) coordination polymer based on thiophene-3,4-dicarboxylic acid

2014 ◽  
Vol 70 (7) ◽  
pp. 715-717
Author(s):  
Gui-Xia Wang ◽  
Li-Li Shang ◽  
Zhao-Hao Li ◽  
Bang-Tun Zhao
Keyword(s):  
Coordination Polymer ◽  
Dicarboxylic Acid ◽  
Ir Spectrum ◽  
Coordination Mode ◽  
The Novel ◽  
Two Dimensional ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Carboxylate Groups ◽  
Organic Linker

A novel manganese coordination polymer, poly[(μ5-thiophene-3,4-dicarboxylato)manganese(II)], [Mn(C6H2O4S)]n, was synthesized hydrothermally using 3,4-thiophenedicarboxylate (3,4-tdc2−) as the organic linker. The asymmetric unit of the complex contains an Mn2+cation and one half of a deprotonated 3,4-tdc2−anion, both residing on a twofold axis. Each Mn2+centre is six-coordinated by O atoms of bridging/chelating carboxylate groups from five 3,4-tdc2−anions, forming a slightly distorted octahedron. The Mn2+centres are bridged by 3,4-tdc2−anions to give an infinite two-dimensional layer which incorporates one-dimensional Mn–O gridlike chains, and in which the 3,4-tdc2−anion adopts a novel hexadentate chelating and μ5-bridging coordination mode. The fully deprotonated 3,4-tdc2−anion exhibits unexpected efficiency as a ligand towards the Mn2+centres, which it coordinates through all of its carboxylate O atoms to provide the novel coordination mode. The IR spectrum of the complex is also reported.

scholarly journals Two hybrid polyoxometalates constructed from Preyssler P5W30 clusters and Schiff base exhibiting interesting third-order NLO properties

RSC Advances ◽  
2017 ◽  
Vol 7 (87) ◽  
pp. 55427-55433 ◽  
Author(s):  
Jie Shi ◽  
Yao Xiong ◽  
MengJie Zhou ◽  
Lu Chen ◽  
Yan Xu
Keyword(s):  
Schiff Base ◽  
Cluster Anions ◽  
Hydrothermal Conditions ◽  
Third Order ◽  
Nlo Properties ◽  
Organic Hybrid ◽  
Nlo Materials ◽  
Two Hybrid

Two novel inorganic–organic hybrid NLO materials constructed from Preyssler-type P5W30 cluster anions and Schiff-base have been isolated under hydrothermal conditions.

scholarly journals Darstellung von Diphenylbismutcarboxylaten / Preparation of Diphenylbismuth Carboxylates

1982 ◽  
Vol 37 (7) ◽  
pp. 815-817 ◽  
Author(s):  
Friedo Huber ◽  
Sigrid Bock
Keyword(s):  
Anhydrous Ethanol ◽  
Molar Ratio ◽  
Polymeric Structure ◽  
Carboxylate Groups ◽  
Approximate Composition

AbstractDiphenylbismuth carboxylates Ph2BiX (X = OAc = CH3COO, C2H5COO, C3H7COO, Me2CHCOO, Me3CCOO, CH3COCH2CH2COO, PhCOO; Me = CH3; Ph = C6H5) have been prepared from Ph2BiCl and NaX or from Ph2BiOC2H5 and HX in anhydrous ethanol. PhoBiOAc and a compound of approximate composition PhBi(OAc)2 have been obtained in small yields from acidolysis of Ph3Bi with HOAc (molar ratio 1:1 and 1:3, resp.) in acetone. A polymeric structure with bridging bidentate carboxylate groups is proposed for Ph2BiX compounds.

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