Hydrogen-bonded supramolecular architecture in nonlinear optical ammonium 2,4-dinitrophenolate hydrate

2015 ◽  
Vol 48 (3) ◽  
pp. 844-852 ◽  
Author(s):  
A. Aditya Prasad ◽  
S. P. Meenakshisundaram
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Packing ◽  
Visible Region ◽  
Cutoff Wavelength ◽  
Supramolecular Architecture ◽  
X Ray Diffraction ◽  
Second Harmonic Generation Efficiency ◽  
X Ray ◽  
Hydrogen Bonding Interactions

Single crystals of ammonium 2,4-dinitrophenolate hydrate (ADH) were grown by the slow evaporation solution growth technique. The structure is elucidated by single-crystal X-ray diffraction analysis and the crystal belongs to an orthorhombic system with noncentrosymmetric space groupPna21. The second harmonic generation efficiency of ADH is superior to that of the reference material KH2PO4. The X-ray study reveals that molecules are associated by weak C—H...O, O—H...N, N—H...π and π–π stacking interactions, which are responsible for the formation and strengthening of the supramolecular assembly. Inter- and intramolecular hydrogen-bonding interactions support the supramolecular architecture in the crystal packing. Three different types of architecture,i.e.column-like packing, a sandwich model of packing and a cluster network type of infrastructure, are observed. Optical studies reveal that the absorption is minimum in the visible region and the cutoff wavelength is at ∼240 nm. The band-gap energy was estimated by the application of the Kubelka–Munk algorithm. The powder X-ray diffraction pattern reveals the good crystallinity of the as-grown specimen. Investigation of the intermolecular interactions and crystal packing using Hirshfeld surface analysis, based on single-crystal X-ray diffraction, reveals that the close contacts are associated with molecular interactions. Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the percentage of hydrogen-bonding interactions.

Study on Novel Structure of Praseodymium Complex, C5H13O11Pr

2013 ◽  
Vol 834-836 ◽  
pp. 515-518
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Ting Ting Huang ◽  
Yang Xu ◽  
Lin Tong Wang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure ◽  
Praseodymium Complex

A novel praseodymium complex C5H13O11Pr has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Pr1 atom is nine coordinated by nine O atoms. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

Study on a Structure of 2,6-Pyridine Dicarboxylic Acid Gallium, (NH4)Ga(C7H3NO4)2

2013 ◽  
Vol 470 ◽  
pp. 3-6
Author(s):  
Hai Xing Liu ◽  
Qing Liu ◽  
Xiao Ri Sun ◽  
Lin Tong Wang ◽  
Yun Chen Zhang ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Dicarboxylic Acid ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridine Dicarboxylic Acid ◽  
Solution Reaction

A novel Ga complex (NH4)Ga(C7H3NO4)2 has been synthesized from a solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Ga atom is six-coordinated by two N atoms and four O atoms from two 2,6-pyridine dicarboxylic acid anions. The crystal packing is stabilized by O-H...N hydrogen bonding interactions.

Synthesis, crystal growth, characterization and DFT investigation of a nonlinear optically active cuminaldehyde derivative hydrazone

2021 ◽  
Vol 77 (2) ◽  
Author(s):  
Venkatasamy Meenatchi ◽  
Subramanian Siva ◽  
SP Meenakshisundaram ◽  
Liang Cheng
Keyword(s):  
Single Crystal ◽  
Density Functional ◽  
Crystal Packing ◽  
Second Harmonic ◽  
Visible Region ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
X Ray Diffraction ◽  
Second Harmonic Generation Efficiency ◽  
X Ray

Single crystals of (E)-N′-(4-isopropylbenzylidene)isonicotinohydrazide monohydrate (IBIHM) were grown from ethanol by the slow evaporation from solution growth technique at room temperature. The structure was elucidated by single-crystal X-ray diffraction analysis and crystallized in the orthorhombic system with noncentrosymmetric space group P212121. Optical studies reveal that the absorption was minimum in the visible region and the band-gap energy was estimated using the Kubelka–Munk algorithm. The functional groups were identified by Fourier transform infrared spectral analysis. A scanning electron microscopy study revealed the surface morphology of the grown crystal. Investigation of the intermolecular interactions, crystal packing using Hirshfeld surface analysis and single-crystal X-ray diffraction confirm that the close contacts were associated with molecular interactions. Fingerprint plots of Hirshfeld surfaces are used to locate and analyze the percentage of hydrogen-bonding interactions. The second-harmonic generation efficiency of the grown specimen was superior to that of the reference material, potassium dihydrogen phosphate. The grown crystals were further characterized by mass spectrometry and elemental analysis. Theoretical studies using density functional theory (DFT) greatly substantiated the experimental observations. Large first-order molecular hyperpolarizability (β) of about ∼70× was observed for IBIHM. The efficiency of IBIHM in terms of nonlinear optical response was verified and the molecule displayed greater chemical stability and reactivity.

scholarly journals Effect of Metal Dopant on Ninhydrin—Organic Nonlinear Optical Single Crystals

2013 ◽  
Vol 2013 ◽  
pp. 1-5 ◽  
Author(s):  
R. S. Sreenivasan ◽  
N. Kanagathara ◽  
G. Ezhamani ◽  
N. G. Renganathan ◽  
G. Anbalagan
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Second Harmonic ◽  
Visible Region ◽  
Lattice Parameters ◽  
Cutoff Wavelength ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Second Harmonic Generation Efficiency ◽  
X Ray

In the present work, metal (Cu2+)-substituted ninhydrin single crystals were grown by slow evaporation method. The grown crystals have been subjected to single crystal XRD, powder X-ray diffraction, FTIR, dielectric and SHG studies. Single crystal X-ray diffraction analysis reveals that the compound crystallizes in monoclinic system with noncentrosymmetric space group P21 with lattice parametersa=11.28 Å,b=5.98 Å,c=5.71 Å,α=90∘,β=98.57,γ=90∘, andV=381 (Å)3, which agrees very well with the reported value. The sharp and strong peaks in the powder X-ray diffraction pattern confirm the good crystallinity of the grown crystals. The presence of dopants marginally altered the lattice parameters without affecting the basic structure of the crystal. The UV-Vis transmittance spectrum shows that the crystal has a good optical transmittance in the entire visible region with lower cutoff wavelength 314 nm. The vibrational frequencies of various functional groups in the crystals have been derived from FT-IR analysis. Based on the shifts in the vibrations, the presence of copper in the lattice of the grown crystal is clearly established from the pure ninhydrin crystals. Both dielectric constant and dielectric loss decrease with the increase in frequency. The second harmonic generation efficiency was measured by employing powder Kurtz method.

Synthesis of Glycolic and Oxalic Acid Europium: [Eu (C3 H6O9)] ·2(H2O)

2012 ◽  
Vol 554-556 ◽  
pp. 792-795
Author(s):  
Hai Xing Liu ◽  
Jing Wang ◽  
Fang Fang Jian ◽  
Hui Juan Yue ◽  
Guang Zeng ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Oxalic Acid ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
The Eu

A new Eu complex [Eu (C3O9H6)] ·2(H2O) has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Eu atom is coordinated by eight O atoms. The molecular is antisymmetric structure by the C3-C3 axis. It is striking that the structure of the complex exhibits extensive O-H…O hydrogen-bonding interactions.

Study on a Novel Structure of Yttrium Complex, C4H10O10Y

2013 ◽  
Vol 785-786 ◽  
pp. 424-427
Author(s):  
Hai Xing Liu ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
Quan Hua Fan ◽  
Ting Ting Huang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Hydrothermal Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Novel Structure

The Y complex C4H10O10Y has been synthesized from a hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Y atom is coordinated by nine O atoms. The molecular structure stabilized by the O-H…O hydrogen-bonding interactions.

scholarly journals Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Ataf A. Altaf ◽  
Adnan Shahzad ◽  
Zarif Gul ◽  
Sher A. Khan ◽  
Amin Badshah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Model Support

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ  ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

A Chain-like Polyoxotungstate Constructed from [CeW10O36]9–, [Na5(H2O)17Cl]4+, and [Na2(H2O)8]2+ Units: (NH4)3[Na5(H2O)17Cl]{[Na(H2O)4]2[CeW10O36]}· 6 H2O

2007 ◽  
Vol 62 (12) ◽  
pp. 1471-1475 ◽  
Author(s):  
Ling Yuan ◽  
Chao Qin ◽  
Xinlong Wang ◽  
Enbo Wang
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Supramolecular Network ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Linear Chains ◽  
A Chain

An unusual cerium-containing decaoxotungstate complex, (NH4)3[Na5(H2O)17Cl]{[Na(H2O)4]2- [CeW10O36]} · 6H2O (1) has been synthesized and characterized by IR, TG, and single crystal X-ray diffraction studies (yellow crystals, orthorhombic, space group Imm2, a = 11.473(2), b = 15.225(3), c = 17.646(7) Å, V = 3082.3(15) °A3, Z = 2, R = 0.046). In this compound, sandwichtype [CeW10O36]9− clusters are linked by binuclear [Na2(H2O)8]2+ units by sharing oxygen atoms into linear chains, which are further extended into a 2D supramolecular network via pentanuclear [Na5(H2O)17Cl]4+ units by strong hydrogen bonding interactions.

scholarly journals Crystal Structures of Two Macrocyclic Bischalcones Possessing 26-Membered Rings

2015 ◽  
Vol 2015 ◽  
pp. 1-5
Author(s):  
Rina Mondal ◽  
Nayim Sepay ◽  
Debajyoti Ghoshal ◽  
Asok K. Mallik
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Structures ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Hydrogen Bonding Interactions

Single crystal X-ray diffraction of two macrocyclic bischalcones, namely, (2E,25E)-11,17,33,37-tetraoxapentacyclo[36.4.0.05,10.018,23.027,32]dotetraconta-1(42),2,5,7,9,18,20,22,25,27,29,31,38,40-tetradecaene-4,24-dione(1) and (2E,24E)-11,16,32,37-tetraoxapentacyclo[36.4.0.05,10.017,22.026,31]dotetraconta-1(42),2,5,7,9,17,19,21,24,26,28,30,38,40-tetradecaene-4,23-dione(2), each containing a 26-membered ring, has been studied. Compound 1 belongs to the monoclinic system, space group C2/c with a = 34.3615(9) Å, b = 12.7995(3) Å, c = 14.6231(3) Å, β = 96.912(2)°,  V = 6,384.6(3) Å3, and Z = 8. Compound 2 is triclinic, space group P-1 with a = 10.066(2) Å, b = 10.670(3) Å, c = 16.590(3) Å, α = 85.95(2), β = 89.244(14), γ = 62.211(13), V = 1572.0(6) Å3, and Z = 2. Intermolecular C–H⋯O hydrogen bonding interactions are present in both compounds.

Study on a Structure of 2,6-pyridine-dicarboxylic Acid Cobalt Calcium Hexahydrate

2013 ◽  
Vol 739 ◽  
pp. 30-33
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Huan Mei Guo ◽  
Qing Hua Zhang ◽  
Zhang Xue Yu ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dicarboxylic Acid ◽  
Hydrothermal Reaction ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Pyridinedicarboxylic Acid ◽  
Pyridine Dicarboxylic Acid

The complex C28H32CaCoN4O24has been synthesized from hydrothermal reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Co atom is six-coordinated by two N atoms, four O atoms from two 2,6-pyridinedicarboxylic acid. The Ca atom is eight-coordinated by two N atoms, six O atoms from two 2,6-pyridinedicarboxylic acid and two water molecular. The crystal packing is stabilized by O-H...O hydrogen bonding interactions.

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