Growth and characterization of a new non-linear optical l-histidinium dihydrogen phosphate single crystal

Rajendran, V.; Shyamala, D.; Loganayaki, M.; Ramasamy, P.

doi:10.1016/j.matlet.2006.11.112

Cited by 7 publications

(3 citation statements)

References 9 publications

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“…The efficiency of second harmonic generation of L-histidine ammonium acetate crystal was found to be 0.68 times lesser that of the reference material KDP. Thus LHAA crystal can be used as an effective candidate for nonlinear optical applications [14][15][16][17][18].…”

Section: Second Harmonic Generation Studiesmentioning

confidence: 99%

Growth and Characterization of L-Histidinium Ammonium Acetate Nonlinear Optical Single Crystal

Kavitha

Pasupathi²,

Rao

et al. 2019

Acta Phys. Pol. A

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A semi organic L-histidinium ammonium acetate (L-HAA) single crystal has been grown by slow evaporation technique. Single crystal X-ray diffraction studies confirm the monoclinic crystal system. Vibrational spectroscopic studies confirm the various functional groups present in the crystal. The ultraviolet-visible spectrum analysis has been carried out and the optical band energy gap for a grown crystal is calculated to be 5.5 eV which indicates that the material is a good insulator and provides large transmission in visible region. Thermogravimetric-differential thermal analysis reveals that the material is thermally stable up to 273.02 • C. The second harmonic generation efficiency of L-HAA crystal is found to be 0.68 times lesser than that of KDP.

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Section: Second Harmonic Generation Studiesmentioning

confidence: 99%

Growth and Characterization of L-Histidinium Ammonium Acetate Nonlinear Optical Single Crystal

Kavitha

Pasupathi²,

Rao

et al. 2019

Acta Phys. Pol. A

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“…This inadequacy observed in literature and the absence of the center of symmetry of the studied compound encouraged us to undertake this experimental and theoretical work. In recent years, density functional theory (DFT) has been a shooting star in theoretical modeling [18][19][20][21][22][23][24][25]. The development of a better exchange-correlation functional made it possible to calculate many molecular properties with comparable accuracy to traditional correlated ab initio methods, with more favorable computational costs [24].…”

Section: Introductionmentioning

confidence: 99%

Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

2021

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Three organophosphorus mercury (II) coordination compounds [Hg2(µ-X)2X2(PPh3)2] {X: I (1), Br (2), and Cl (3)} have been synthesized by the reaction of mercury (II) halides with triphenylphosphine. The prepared complexes were characterized by spectroscopic techniques as well as by elemental analysis. The crystal structure of [Hg2(µ-I)2I2(PPh3)2] (1) was obtained by single-crystal X-ray diffraction study. Crystal data for [Hg2(µ-I)2I2(PPh3)2], C36H30Hg2I4P2: Monoclinic, space group P21/c (no. 14), a = 19.2115(13) Å, b = 11.1291(8) Å, c = 19.0599(14) Å, β = 90.461(2)°, V = 4075.0(5) Å3, Z = 4, T = 293.15 K, μ (MoKα) = 10.657 mm-1, Dcalc = 2.336 g/cm3, 46095 reflections measured (4.23° ≤ 2Θ ≤ 49.994°), 7182 unique (Rint = 0.0563, Rsigma = 0.0365) which were used in all calculations. The final R1 was 0.0322 (I > 2σ(I)) and wR2 was 0.0780 (all data). The single crystal analysis of [Hg2(µ-I)2I2(PPh3)2] complex revealed that it has dimeric structure with bridged halides. [Hg2(µ-I)2I2(PPh3)2] complex has also a supramolecular arrangement through I···H-C interactions. The crystal packing and supramolecular features of these coordination compounds have also been studied using geometrical analysis, Hirshfeld surface analysis and DFT studies. Hirshfeld surface analysis indicated that H···H (49.3%), C···H (10.6%), and I···H (12.8%) interactions are the primary contributors to the intermolecular stabilization in the crystal. The equilibrium geometries of the studied complexes are investigated theoretically at the B3LYP/LANL2DZ level of theory. The calculated energy gap between HOMO-LUMO orbitals for complexes 1, 2, and 3 are in the trend of complex 3 > 2 > 1.

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“…It has been very popular in computational solid-state physics since the 1970s. In recent years, density functional theory has been a shooting star in theoretical modelling [20,21]. The development of better exchange-correlation functional made it possible to calculate many molecular properties with comparable accuracies to traditional correlated ab initio methods, with more favorable computational costs [22].…”

Section: Introductionmentioning

confidence: 99%

Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone

Patra

Manna

2021

Eur J Chem

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The synthesis, characterization, and theoretical studies of a novel hydrazine, N,N’-bis-(3-quinolylmethylene)diphenylethanedione dihydrazone (1) has been reported. The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction which reveals that two quinoline moieties are disposed nearly perpendicularly around the central C-C bond giving a ‘L’ shape of the molecule. This particular geometry gives rise to the hydrogen-bonded supramolecular rectangle of two self-complementary molecules. These supramolecular units are further assembled by π-π interaction. The Hirshfeld surface analysis of compound 1 shows that C···C, C···H, H···H, and N···H interactions of 13.1, 9.9, 52.3, and 7.4%, respectively, which exposed that the main intermolecular interactions were H···H intermolecular interactions. Crystal data for C34H24N6: Triclinic, space group P-1 (no. 2), a = 10.885(3) Å, b = 11.134(3) Å, c = 12.870(3) Å, α = 90.122(6)°, β = 114.141(6)°, γ = 110.277(5)°, V = 1316.1(6) Å3, Z = 2, T = 100(2) K, μ(MoKα) = 0.080 mm-1, Dcalc = 1.304 g/cm3, 7309 reflections measured (3.518° ≤ 2Θ ≤ 39.276°), 2318 unique (Rint = 0.0527, Rsigma = 0.0565) which were used in all calculations. The final R1 was 0.0416 (I > 2σ(I)) and wR2 was 0.1074 (all data).

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Growth and characterization of a new non-linear optical l-histidinium dihydrogen phosphate single crystal

Cited by 7 publications

References 9 publications

Growth and Characterization of L-Histidinium Ammonium Acetate Nonlinear Optical Single Crystal

Growth and Characterization of L-Histidinium Ammonium Acetate Nonlinear Optical Single Crystal

Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies

Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone

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