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.

INVESTIGATION ON THE PHYSICOCHEMICAL PROPERTIES OF NONLINEAR OPTICAL SINGLE CRYSTAL: 2-NAPHTHALENOL

2009 ◽  
Vol 23 (09) ◽  
pp. 1221-1227
Author(s):  
K. SELVARAJU ◽  
K. KIRUBAVATHI ◽  
S. KUMARARAMAN
Keyword(s):  
Single Crystal ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Potassium Dihydrogen Phosphate ◽  
Wavelength Region ◽  
Dihydrogen Phosphate ◽  
X Ray Diffraction ◽  
Second Harmonic Generation Efficiency ◽  
Growth Technique ◽  
Potassium Dihydrogen

Single crystals of 2-Naphthalenol (2N), new organic nonlinear optical (NLO) material, have been grown by slow evaporation solution growth technique at room temperature. The crystal system has been confirmed from the single crystal X-ray diffraction analysis. The functional groups were identified using FTIR spectroscopy. UV-vis-NIR spectrum showed absence of absorption in the wavelength region 400–1400 nm. The second harmonic generation efficiency is two times higher than that of standard potassium dihydrogen phosphate (KDP).

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.

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, growth, structure and characterization of molybdenum zinc thiourea complex crystals

2015 ◽  
Vol 71 (3) ◽  
pp. 285-292 ◽  
Author(s):  
M. Rajasekar ◽  
K. Muthu ◽  
A. Aditya Prasad ◽  
R. Agilandeshwari ◽  
SP Meenakshisundaram
Keyword(s):  
Single Crystal ◽  
Diffraction Analysis ◽  
Intermolecular Interactions ◽  
Crystal Packing ◽  
Second Harmonic ◽  
Morphological Changes ◽  
Strong Interactions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters

Single crystals of molybdenum-incorporated tris(thiourea)zinc(II) sulfate (MoZTS) are grown by the slow evaporation solution growth technique. Crystal composition as determined by single-crystal X-ray diffraction analysis reveals that it belongs to the orthorhombic system with space groupPca21and cell parametersa= 11.153 (2),b= 7.7691 (14),c= 15.408 (3) Å,V= 1335.14 (4) Å3andZ= 4. The surface morphological changes are studied by scanning electron microscopy. The vibrational patterns in FT–IR are used to identify the functional group and TGA/DTA (thermogravimetric analysis/differential thermal analysis) indicates the stability of the material. The structure and the crystallinity of the material were confirmed by powder X-ray diffraction analysis and the simulated X-ray diffraction (XRD) closely matches the experimental one with varied intensity patterns. The band gap energy is estimated using diffuse reflectance data by the application of the Kubelka–Munk algorithm. The relative second harmonic generation (SHG) efficiency measurements reveal that MoZTS has an efficiency comparable to that of tris(thiourea)zinc(II) sulfate (ZTS). Hirshfeld surfaces were derived using single-crystal X-ray diffraction data. Investigation of the intermolecular interactions and crystal packingviaHirshfeld surface analysis reveal that the close contacts are associated with strong interactions. Intermolecular interactions as revealed by the fingerprint plot and close packing could be the possible reasons for facile charge transfer leading to SHG activity.

scholarly journals Synthesis, Growth and Characterization of New Promising Organic Non-Linear Optical Crystal: L-Alanine Alaninium Nitrate

2019 ◽  
Vol 31 (8) ◽  
pp. 1661-1666
Author(s):  
G. Krishnamoorthi ◽  
R. Uvarani
Keyword(s):  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Second Harmonic ◽  
Visible Region ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
Dielectric Study ◽  
Second Harmonic Generation Efficiency ◽  
Cell Parameters ◽  
Induced Defects

A relative study on pure L-alanine alaninium nitrate (LAAN) single crystals and doped with lanthanum oxide, urea and glycine were developed from fluid solution by slow evaporation strategy at room temperature. X-ray diffraction result reveals that LAAN crystallites with system with space bunch P21 and cell parameters a = 7.836 Å, b = 5.428 Å, c = 12.809 Å and β = 94.25°. These parameters were marginally changes for doped crystals compared to pure LAAN crystal. The UV results recommend that the great transmission property of the doped LAAN crystal within the whole visible region guarantees its reasonableness for second harmonic generation applications. The presence of dopants within the LAAN crystal was further affirmed through ICP studies. The functional groups were analyzed through Fourier change infrared spectra investigation. The microhardness and dielectric study at 100 Hz was found to be broadly higher than that of pristine LAAN. The AC conductivity was found to extend after doping due to the induced defects in crystal lattice. The grown crystals were also subjected to second harmonic generation efficiency tests and it was found to be La2O3 doped LAAN crystal is 2.8 times greater than that of potassium dihydrogen phosphate (KDP).

scholarly journals Crystal Structure of L-Histidinium 2-Nitrobenzoate

2012 ◽  
Vol 2012 ◽  
pp. 1-6 ◽  
Author(s):  
Subramanian Natarajan ◽  
Kalimuthu Moovendaran ◽  
Jeyaperumal Kalyana Sundar ◽  
Krishnan Ravikumar
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Potassium Dihydrogen Phosphate ◽  
Dihydrogen Phosphate ◽  
X Ray Diffraction ◽  
Potassium Dihydrogen ◽  
X Ray ◽  
Shg Efficiency

A new nonlinear optical organic compound, namely, L-histidinium 2-nitrobenzoate (abbreviated as LH2NB (I); ([C6H10N3O2]+ [C7H4NO4]−)), was synthesized. The molecular structure of LH2NB (I) was elucidated using single crystal X-ray diffraction technique. The second harmonic generation (SHG) efficiency of this compound is about two times that of the standard potassium dihydrogen phosphate crystals.

scholarly journals Growth, structural and optical properties of novel nonlinear optical potassium phthalate di lithium borate (KPDLiB) single crystals

2020 ◽  
Vol 38 (2) ◽  
pp. 214-218
Author(s):  
K. Mohanraj ◽  
D. Balasubramanian ◽  
N. Jhansi
Keyword(s):  
Single Crystals ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Visible Region ◽  
Fluorescence Emission ◽  
Lithium Borate ◽  
X Ray Diffraction ◽  
Second Harmonic Generation Efficiency ◽  
X Ray ◽  
Evaporation Technique

AbstractNovel nonlinear optical semi-organic, potassium phthalate di lithium borate (KPDLiB) single crystals were successfully grown by the slow solvent evaporation technique. Good crystalline nature and an orthorhombic structure were confirmed by powder X-ray diffraction and single crystal X-ray diffraction studies. The functional groups of KPDLiB were identified using FT-IR spectrum recorded in the range of 4000 cm−1 to 450 cm−1. UV-Vis spectrum showed transmitting ability of the crystals in the entire visible region. The photoluminescence spectrum exhibited good fluorescence emission in a visible region at 384 nm, 416 nm and 578 nm. The second harmonic generation efficiency of the grown crystal was evaluated from Kurtz powder technique.

Synthesis, Growth and Optical Studies of Mn: α-LiIO3 Single Crystal

2012 ◽  
Vol 584 ◽  
pp. 3-7 ◽  
Author(s):  
R. Ashok Kumar ◽  
D. Rajan Babu ◽  
R. Ezhil Vizhi ◽  
N. Vijayan ◽  
G. Bhagavannarayana
Keyword(s):  
Single Crystal ◽  
Grown Crystal ◽  
Second Harmonic ◽  
Visible Region ◽  
X Ray Diffraction ◽  
X Ray ◽  
Optical Instruments ◽  
Optical Applications ◽  
Nonlinear Optical Applications ◽  
Mn Doped

Manganese doped alpha-lithium iodate have been synthesized and single crystals have been grown for nonlinear optical applications. The grown crystal has been subjected to single crystal X-ray diffraction to confirm the structure. The crystalline perfection was assessed by high-resolution X- ray diffractometer (HRXRD). Second harmonic generation (SHG) efficiency was found to be 71 times than that of KDP. The UV–Vis-NIR spectroscopic study revealed that the grown crystal has good optical transparency in the visible region clearly indicates that Mn doped α-LiIO3 crystals can be used as window material in optical instruments. Presence of dopant was confirmed by energy-dispersive spectrometry.

scholarly journals Growth and characterization of hexamethylenetetramine crystals grown from solution

2014 ◽  
Vol 32 (2) ◽  
pp. 164-170 ◽  
Author(s):  
B. Babu ◽  
J. Chandrasekaran ◽  
S. Balaprabhakaran
Keyword(s):  
Single Crystal ◽  
Second Harmonic ◽  
Potassium Dihydrogen Phosphate ◽  
Optical Transmittance ◽  
Xrd Analysis ◽  
Powder Xrd ◽  
Dihydrogen Phosphate ◽  
Single Crystal Xrd ◽  
Second Harmonic Generation Efficiency ◽  
Different Temperatures

AbstractOrganic nonlinear optical single crystals of hexamethylenetetramine (HMT; 10 × 10 × 5 mm3) were prepared by crystallization from methanol solution. The grown crystals were subjected to various characterization techniques such as single crystal XRD, powder XRD, UV-Vis and electrical studies. Single crystal XRD analysis confirmed the crystalline structure of the grown crystals. Their crystalline nature was also confirmed by powder XRD technique. The optical transmittance property was identified from UV-Vis spectrum. Dielectric measurements were performed as a function of frequency at different temperatures. DC conductivity and photoconductivity studies were also carried out for the crystal. The powder second harmonic generation efficiency (SHG) of the crystal was measured using Nd:YAG laser and the efficiency was found to be two times greater than that of potassium dihydrogen phosphate (KDP).

X-ray, dielectric, piezoelectric and optical analyses of a new nonlinear optical 8-hydroxyquinolinium hydrogen squarate crystal

2018 ◽  
Vol 74 (1) ◽  
pp. 12-23 ◽  
Author(s):  
Sahil Goel ◽  
Harsh Yadav ◽  
Nidhi Sinha ◽  
Budhendra Singh ◽  
Igor Bdikin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Second Harmonic ◽  
Potassium Dihydrogen Phosphate ◽  
Squaric Acid ◽  
Dihydrogen Phosphate ◽  
Potential Candidate ◽  
Functional Theory ◽  
X Ray ◽  
Vis Spectroscopy

The 1:1 complex of 8-hydroxyquinoline with squaric acid has been characterized using single-crystal X-ray diffraction, UV–vis spectroscopy, density functional theory (DFT) calculations, and photoluminescence, dielectric, piezoelectric and second-harmonic generation (SHG) studies. The title compound (8-hydroxyquinolinium hydrogen squarate; HQS) contains one protonated 8-hydroxyquinoline cation (C9H8NO+) and one hydrogen squarate mono-anion (C4HO4 −). All the intermolecular hydrogen-bonding interactions present in the HQS crystal structure are analyzed by three-dimensional molecular Hirshfeld surface analysis and their relative contributions are determined from two-dimensional fingerprint plots. The structure of C9H8NO+·C4HO4 − molecular complex has been optimized at the DFT/B3LYP/6-31G(d,p) level. The UV–vis spectroscopic data calculated by time-dependent density functional theory are compared with the experimental data. The LUMO+1, LUMO, HOMO and HOMO−1 energy values, their shapes and energy gaps are calculated using the B3LYP/6-31G(d,p) level of theory. The HQS material exhibits high SHG output (2.6 times of that of potassium dihydrogen phosphate), high photoluminescence emission centred at 474 nm and a piezoelectric charge coefficient of 3 pC N−1. Henceforth, HQS can serve as an alternative potential candidate for multifunctional nonlinear optically active and piezoelectric crystals.

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