NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

Xavier, S.; Periandy, S.; Ramalingam, S.

doi:10.1016/j.saa.2014.08.039

Cited by 147 publications

(46 citation statements)

References 32 publications

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“…The degree of charge transfer confrontation called as Global hardness ( η ) while the ability of a molecule to accept electrons called as global softness ( δ ) and that is equal to the reciprocal of global hardness . Soft molecules are more reactive than hard one due to the smaller energy gap and also they might effortlessly bargain electrons to an acceptor.…”

Section: Resultsmentioning

confidence: 99%

Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

et al. 2020

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A series of 2-thioxo pyrimidine derivatives 1, (1 a-1 e) and 2, (2 a-2 e) were synthesized via Biginelli reaction by using Cu IItyrosinase (Cu II -Tyr) as an enzyme catalyst in up to 80-92% yield. The compounds 1, (1 a-1 e) and 2, (2 a-2 e) were characterized by IR, 1 H NMR, 13 C NMR, mass spectra and elemental analyses. The synthesized compounds 1, (1 a-1 e) and 2, (2 a-2 e) were screened for mosquito larvicidal activity against Culex quinquefasciatus. The compound 2 a was 80% mortality at 100 μg/mL with the LD 50 value of 55.94 μg/mL than the control Permethrin 60.03 μg/mL respectively. Molecular docking studies of synthesized compounds were carried out and the results proposed that the compound 2 a as a potential candidate to mosquito odorant-binding protein 3OGN inhibitors. In addition, computational studies, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies showed that the charge transfer occurs in the inside of the molecule and also gives the chemical reactivity descriptors, and molecular electrostatic potential (MESP) is also calculated. Therefore, experimental and theoretical studies were well supported for the compound 2 a as a potential larvicide activity aganist mosquito larvae of Culex quinquefasciatus.

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Section: Resultsmentioning

confidence: 99%

Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

et al. 2020

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“…They are calculated and presented in Table 4. The HOMO-LUMO gap (Eg or ΔE) is used for predicting the relationship of the chemical structure and the electronic properties (i.e., frontier electron density and chemical stability) and could explain the ultimate charge transfer across the molecule [50].…”

Section: Frontier Molecular Orbitalsmentioning

confidence: 99%

“…The chemical reactivity descriptors [50] such as electronegativity (χ), global hardness (η), softness (δ), and electrophilicity (ω) are discussed and calculated (c.f. supplementary file S1 and Table 4).…”

Section: Chemical Reactivity Descriptorsmentioning

confidence: 99%

Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles

et al. 2020

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Considering the thiophene unit as an electron-rich heterocycle, it is investigated with the aim of elucidating its potential efficiency for solar cell application. With the introduction of active substituents such as COOEt, CONH 2 and CN into the thiophene segment, three novel thieno pyridine sensitizers (6a-c), based on donor-acceptor D-π-A construction, are designed and synthesized. The effect of the anchoring groups is investigated based on their molecular orbital's (MO's) energy gap (E g ). The electrostatic interaction between the synthesized dyes and metal nanoparticles, namely gold, silver and ruthenium, is believed to improve their performance as organic sensitizers. The dye-sensitized solar cells (DSSCs) are manufactured using the novel diazenyl pyridothiophene dyes, along with their metal nanoparticles conjugates as sensitizers, and were examined for efficiency improvement. Accordingly, using this modification, the photovoltaic performance was significantly improved. The promising results of conjugate (6b/AgNPs), compared with reported organic and natural sensitizers (J SC (1.136 × 10 −1 mA/cm 2 ), V OC (0.436 V), FF (0.57) and η (2.82 × 10 −2 %)), are attributed to the good interaction between the amide, methyl, amino and cyano groups attached to the thiophene pyridyl scaffolds and the surface of TiO 2 porous film. Implementation of a molecular modeling study is performed to predict the ability of the thiophene moiety to be used in solar cell applications.Molecules 2020, 25, 1813 2 of 18 the TiO 2 photoanode conduction band (i.e., the semiconductor and oxidized molecules) through the anchoring/acceptor group adsorbed on its surface (i.e., a cyano, carboxylic or phosphonic group) [6,7]. The sensitizer is illuminated by the light; thus, the excited electrons will transfer from donor to acceptor terminals through the π-conjugation bridge and then inject into the conduction band. The design and mechanism of organic sensitizers for DSSCs have been explained in detail by Obotowo et al. [8].The efficiency of a DSSC as light harvesting matter depends mainly on the nature and the amount of the adsorbed dye molecules on the photoanode [9,10] and the thickness of the photoanode as well [11]. To achieve the most optimized D-π-A dyes, they should be designed for broader absorption in the near IR region, minimizing the energy level mismatch between the oxidation potential of the dye's excited state and TiO 2 conduction band, and the HOMO and electrolyte as well, reducing the rate of charge recombination at the photoanode-electrolyte interface, prohibiting dye aggregation and increasing the stability of the DSSC [6]. Thiophene derivatives (e.g., bithiophenes [5], oligo thiophenes [5], aryl thiophenes [12] and aryl bithiophenes [13]) have attracted the attention of many researchers to synthesize donor-acceptor substituted π-conjugated systems, such as formyl π-conjugated systems, through cross-coupling/metalation followed by DMF quenching [5] and Vilsmeier-Haack-Arnold formylation reactions [13,14]. Plasmon resonance ...

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“…The Optimized structure of 2C5N3C molecule was showed in Fig.2 and the structural parameters have been presented in Table 1. This molecule has four C-N, one C-Cl, two N-O, five C-C and two C-H bond lengths.The C-C bonds, C-N bonds, C-Cl bond, and N-O bonds in the main frame of Pyridine rings are usually ranged between 1.345-1.433 Å, 1.329-1.344 Å, 1.73-1.75Å and 1.38-1.39 Å respectively [6]. Here, the C-C bond lengths were observed to be 1.38-1.43Å values are in between the expected range and C-N bond lengths were appeared to be 1.15-1.50 Å respectively.…”

Section: B Geometrical Analysismentioning

confidence: 99%

Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

Thamarai¹

2018

IJRASET

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In this work, structure of the molecule is analyzed in terms of molecular parameters like bond length, bond angleand dihedral angle calculated by Density Functional Theory Method(DFT) with B3LYP/6-311+G(d,P) and 6-311++G(d,p) basis sets. Non-Linear property of the molecule and Molecular electrostatic potential was studied. Atomic charge distribution of the title molecule has been investigated using the Mullikanatomic charge analysis. Stability of the molecule and charge delocalization has been studied by natural bond analysis.In this study discussed above docking analysis. Electronic transition in UV and HOMO-LUMO analysis.

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NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

Cited by 147 publications

References 32 publications

Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles

Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

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NBO, conformational, NLO, HOMO–LUMO, NMR and electronic spectral study on 1-phenyl-1-propanol by quantum computational methods

Cited by 147 publications

References 32 publications

CuII‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

CuII‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

Design, Molecular Modeling and Synthesis of Metal-Free Sensitizers of Thieno Pyridine Dyes as Light-Harvesting Materials with Efficiency Improvement Using Plasmonic Nanoparticles

Docking and Spectral Investigations on 2-Chloro-5-Nitropyridin-3-Carbonitrile by Quantum Computational Methods

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Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus

Cu^II‐Tyrosinase Enzyme Catalyst‐Mediated Synthesis of 2‐Thioxopyrimidine Derivatives with Potential Mosquito Larvicidal Activity: Spectroscopic and Computational Investigation as well as Molecular Docking Interaction with OBPs of Culex quinquefasciatus