Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique

Karthigha, S.; Kalainathan, S.; Rao, K. Ramakrishna; Hamada, Fumio; Yamada, Manabu; Kondo, Yoshihiko

doi:10.1016/j.jcrysgro.2015.11.028

Cited by 16 publications

(5 citation statements)

References 37 publications

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“…There are usually four methods for crystal growth: solution method, melt method, vapor method and solid‐state growth. The preparation of organic crystals mainly depends on solution‐deposition, sublimation, and melt‐deposition techniques, which belong to the classical and the oldest unit operation in the chemical engineering sense [5–8] . Physical vapor deposition, a recently developed method, applies to the crystal growth of organic thin films [9,10] .…”

Section: Methodsmentioning

confidence: 99%

“…The preparation of organic crystals mainly depends on solution-deposition, sublimation, and melt-deposition techniques, which belong to the classical and the oldest unit operation in the chemical engineering sense. [5][6][7][8] Physical vapor deposition, a recently developed method, applies to the crystal growth of organic thin films. [9,10] Despite significant advances made during the last decades in organic crystallization technology, they all are different modifications of the three methods mentioned above.…”

mentioning

confidence: 99%

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Organic Crystal Growth: Directly from Amorphous Solid Powder to Single Crystals

Chen

Zhu

Zhang

et al. 2021

Chemistry An Asian Journal

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Preparation of organic crystals mainly depends on solution-deposition, sublimation, and melt-deposition techniques. Solid-state growth methods are generally not suitable for organic crystal growth due to the unprocurable mass transfer. Herein, we report two pyridine-substituted fluorenone compounds with extraordinary crystal-growth capacity, and these compounds can directly and quickly form single crystals from their amorphous solid powder by heating under antisolvent-assistance conditions. The novel experimental phenomenon and crystal growth mechanism were investigated in depth. The results indicate that multiple intermolecular hydrogen-bonding sites and planar aromatic structure (prone to π-π interactions) of these molecules dominate the mass transfer during crystal growth by providing enough energy. This discovery enhances our knowledge of solid-state methods for singlecrystal growth.

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Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 99%

Organic Crystal Growth: Directly from Amorphous Solid Powder to Single Crystals

Chen

Zhu

Zhang

et al. 2021

Chemistry An Asian Journal

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“…The molecular structure (MEP) [14] simultaneously displays molecular electrostatic potential regions (positive, negative and neutral) total density map, spin density, alpha and beta charge analysis as given in supporting information Figure S1. The MEP surface map has been used to determine the molecular system with its physicochemical properties and biological activities.…”

Section: Mesp Surfacementioning

confidence: 99%

Quantum chemical study on the structural mechanism, π-π* interactions and hydrogen bonding network of 2, 6-diamine-7H-purine molecule: using molecular modeling

Guna¹,

Sakthivel²,

Ragavan

et al. 2022

Preprint

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Molecular structure, electronic and biological properties of 2,6-Diaminopurine (DAP) in the ground state (S0) have been determined by computational approach. The obtained DFT-geometrical parameters are compared with experimental values. The molecular orbital theory provides information about the electron delocalization, and the low value of HOMO-LUMO energies confirms strong charge transfer interactions in the molecular system. The high first order polarizability and hyperpolarizability value estimation of DAP may enhance the biological behavior of the molecule. The chemical properties related to global and local reactivity descriptors are also discussed. Moreover, the molecular electrostatic potential map (MESP) and mulliken atomic charge analysis were carried out. The MEP surface map has been used to calculate the most reactive sites within the complex. NBO analysis was also performed to calculate the strength of hydrogen bonding and stabilization of the chemical substance. The results showed that DAP exhibited strong anti-bonding interactions σ*N3-C4→σ*C5-C6 with a corresponding stabilization energy of 82.02 kcal mol− 1 have been calculated at CAM-B3LYP method. In addition, the QTAIM analysis utilized to calculate the molecular electron density and strong/weak covalent bond interactions in the DAP. Molecular docking analysis was performed to identify the free binding energies and favorable binding pose of the ligand against 1UOM and 1SAO proteins.

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“…Optimized molecular structure and energy of the BPCPFA are given in Figure 5. acceptor is crucial to designate whether there will be an efficient charge transfer or not [17,18]. The HOMO-LUMO energy gap of BPCPFA is shown in Figure 6.…”

Section: Theoretical Calculation Of Homo-lumomentioning

confidence: 99%

A Novel Acrylonitrile Derivative Having Photovoltaic Performance

Yorur-Goreci

Kazıcı²,

Bozar³

et al. 2016

J. Turk. Chem. Soc., Sect. A: Chem.

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A new acrylonitrile derivative, 2-(4-bromophenyl)-3-{5-[2-cyano-2-phenylethenyl]furan-2-yl}acrylonitrile (BPCPFA, 3)which is a potential material for application in organic solar cells, was synthesized by a three-step reaction. The structures of the molecules synthesized in these steps were characterized by using various spectral analyses. BPCPFA was investigated as an electron acceptor molecule in next generation organic solar cells. Theoretical prediction and experimental studies for photovoltaic performance were also performed. Based on these results, it is concluded that BPCPFA with extended conjugated system has good and promising photovoltaic performance with Voc value as 0.96 V.

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Synthesis, growth, structural, optical, luminescence, surface and HOMO LUMO analysis of 2-[2-(4-cholro-phenyl)-vinyl]-1-methylquinolinium naphthalene-2-sulfonate organic single crystals grown by a slow evaporation technique

Cited by 16 publications

References 37 publications

Organic Crystal Growth: Directly from Amorphous Solid Powder to Single Crystals

Organic Crystal Growth: Directly from Amorphous Solid Powder to Single Crystals

Quantum chemical study on the structural mechanism, π-π* interactions and hydrogen bonding network of 2, 6-diamine-7H-purine molecule: using molecular modeling

A Novel Acrylonitrile Derivative Having Photovoltaic Performance

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