Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals

Meenatchi, V.; Muthu, K.; Rajasekar, M.; Meenakshisundaram, Subbiah

doi:10.1016/j.saa.2014.01.051

Cited by 17 publications

(8 citation statements)

References 23 publications

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“…Single crystals of (E)-N'-((4-fluorophenyl) 15 (phenyl)methylene)isonicotinohydrazide dihydrate were Table 1 Observed vibrational bands of FPMI (cm -1 ). (18) 158 (2) Symmetry transformations used to generate equivalent atoms: #1 x,y+1,z ; #2 -x,-y+2,-z+3; #3 -x+1,-y+1,-z+2; #4 x,y-1,z+1.…”

Section: Discussionmentioning

confidence: 99%

“…(18) 158 (2) Symmetry transformations used to generate equivalent atoms: #1 x,y+1,z ; #2 -x,-y+2,-z+3; #3 -x+1,-y+1,-z+2; #4 x,y-1,z+1. [15] Benzophenone-2-furoyl hydrazone 0.817 (~2.5 times of urea) [16] (E)-N'-(diphenylmethylene)isonicotinohydrazide dihydrate 1.673 (~ 5 times of urea) [17] (E)-Nʹ-((Pyridin-2-yl)methylene)benzohydrazide monohydrate 4.360 (12 times of urea)…”

Section: Discussionmentioning

confidence: 99%

“…The 15 maximum value of hyperpolarizability is due to the nonzero µ values. High β is associated with high charge transfer.…”

Section: First-order Molecular Hyperpolarizabilitymentioning

confidence: 99%

“…10 Aromatic hydrazone molecules dispersed in a binder polymer are used as the main constituent of electrophotographic devices due to their excellent hole-transporting properties and relatively simple synthesis. [11][12][13][14] Recently, we have reported synthesis, growth, characterization and theoretical studies of 4-benzoylpyridine isonicotinyl hydrazone monohydrate, 15 benzophenone-2-furoyl hydrazone 16 and (E)-N 0 -(diphenylmethylene)isonicotinohydrazide dihydrate. 17 The growth, structure and characterization of (E)-N 0 -((4-uorophenyl)(phenyl)methylene)isonicotinohydrazide dihydrate (FPMI) have not been reported so far to the best of our knowledge.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals

Meenatchi

Meenakshisundaram

2015

RSC Adv.

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methylene)isonicotinohydrazide dihydrate were grown by the slow evaporation solution growth technique. The structure is elucidated by single crystal X-ray diffraction analysis and the 10 crystal belongs to the triclinic system with space group P1. The crystallinity of the material was confirmed by powder X-ray diffraction which well coincides with simulated pattern with varied intensities pattern. The band gap energy is estimated by the application of Kubelka-Munk algorithm. Theoretical calculations were performed using density functional theory (DFT), to derive the optimized geometry, dipole moment, HOMO-LUMO energies and first-order molecular hyperpolarizality, β (∼ 84 times of urea). The energy and oscillator strength calculated by TD-DFT results complement 15 with the experimental findings. The atomic charge distributions of the various atoms are obtained by Mulliken charge population analysis. The molecular stability and bond strength were investigated by applying the natural bond orbital analysis. Investigation of the intermolecular interactions and crystal packing via Hirshfeld surface analysis, based on single-crystal XRD, 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. The grown crystals were further 20 characterized by FT-IR, FT-Raman and TG/DTA. 45 The growth, structure and characterization of (E)-N'-((4fluorophenyl)(phenyl)methylene)isonicotinohydrazide dihydrate _

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

“…The 15 maximum value of hyperpolarizability is due to the nonzero µ values. High β is associated with high charge transfer.…”

Section: First-order Molecular Hyperpolarizabilitymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals

Meenatchi

Meenakshisundaram

2015

RSC Adv.

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“…In addition, hydrazones have been found to possess analytical applications [24][25][26][27]. Recently, we have reported the synthesis, growth, structure and theoretical studies of 4-benzoylpyridine isonicotinyl hydrazone monohydrate [28], (E)-N -(Diphenylmethylene)isonicotinohydrazide dihydrate [29] and benzophenone-2-furoyl hydrazone single crystals [30]. In the present study, we report the synthesis, growth, structure, dipole moment, hyperpolarizability and characterization of benzophenone-4-methoxybenzoylhydrazone.…”

Section: Introductionmentioning

confidence: 89%

Synthesis, Growth and Characterization of Benzophenone-4-methoxybenzoylhydrazone Single Crystals

Meenatchi¹,

Muthu²,

Agilandeshwari³

et al. 2015

Molecular Crystals and Liquid Crystals

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Structural analysis of single crystals of benzophenone-4-methoxybenzoylhydrazone, grown by conventional slow evaporation solution growth technique from ethanol at room temperature, belong to monoclinic system with the space group P2 1 /c and the cell parameters are, a = 8.8380(4) Å, b = 10.0767(4) Å, c = 19.8146(9) Å and V = 1736.88(13) Å 3 . The functional groups present in the molecule are confirmed by FT-IR and FT-Raman spectral analyses. The 1 H and 13 C signals are confirmed by nuclear magnetic resonance spectroscopy. The powder X-ray diffraction study reveals the crystallinity of the as-grown crystal and it is compared with that of the simulated one. Mass spectrometry provides information pertaining to the structure and molecular weight of the compound. Good transmittance in the visible region is observed and the band gap energy is estimated using diffuse reflectance data by the application of Kubelka-Munk algorithm. Thermal analysis reveals the purity of the crystal. The scanning electron microscopy (SEM) studies reveal the surface morphology of the asgrown crystal. Theoretical calculations were performed using density functional theory (DFT) employing B3LYP functional and 6-31G(d,p) level as the basis set for to derive the optimized geometry, dipole moment, Mulliken charge population, HOMO-LUMO energies and first-order molecular hyperpolarizality (β) values. The optimized geometry closely resembles the ORTEP.

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Interactions of N′-[1-(2-Hydroxyphenyl)ethylidene]Isonicotinohydrazide, a Hydrazone Schiff Base and Selected Lanthanides: Potentiometric and Spectral Studies

Varam

Rajkumari

2016

J Solution Chem

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Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals

Cited by 17 publications

References 23 publications

Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals

Synthesis, growth, spectral studies, first-order molecular hyperpolarizability and Hirshfeld surface analysis of isonicotinohydrazide single crystals

Synthesis, Growth and Characterization of Benzophenone-4-methoxybenzoylhydrazone Single Crystals

Interactions of N′-[1-(2-Hydroxyphenyl)ethylidene]Isonicotinohydrazide, a Hydrazone Schiff Base and Selected Lanthanides: Potentiometric and Spectral Studies

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