Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin

Subramanian, M. K.; Anbarasan, P. M.; Manimegalai, S.

doi:10.1007/s12043-010-0104-x

Cited by 11 publications

(9 citation statements)

References 15 publications

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“…The following dye molecules were investigated for understanding the electronic transitions are: Tetrahydroquinoline [184], Indolocarbazole-3,4ethylenedioxythiophene, Indolocarbazolebenzothiadiazole, Indolocarbazole-furan, Indolocarbazole-quinoxaline and Indolocarbazolebenzoxadiazole [185], Stilbene Based Organic Dye [186], Indolocarbazole Dye [187], 4-Methyl-3-Nitropyridine-1-Carbonitrile [188], 6-Amino-2-Methylpyridine-3-Carbonitrile [189], 2aminopyrimidine-5-carbonitrile [190], 1,5-Diaminoanthraquinone [191], Triphenylamine [192], 2-Amino-6-Nitrobenzothiazole [193], Anthracene Based Organic Dye [194], Metal Free Dye Sensitizers namely 2-hydroxynaphthalene-1,4-dione,3-(5-((1E)-2-(1,4-dihydro-1,4-dioxonaphthalen-3-yloxy) vinyl) thiophen-2-yl)-2-isocyanoacrylic acid , anthocyanin dye [195], 4-Amino Stilbene [196] [205], 1,2-dihydroxy-9,10anthraquinone [206]. This indicates that the choice of the appropriate conjugate bridge in dye sensitizer is very important to improve the performance of DSSCs.…”

Section: Dye Selection Using Density Functionalmentioning

confidence: 99%

Development of TiO2 Nanomaterials and Dyes Selection (using DFT) for DSSC Applications –A Stepwise Review

Anbarasan¹,

Priyadharsini²,

Sathiyapriya³

et al. 2019

IJASE

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Dye-sensitized solar cell (DSSC) or Graetzel cell is a less expensive solar cell belonging to the group of thin film solar cells. The advantages of DSSCs are mainly due to low cost production, low energy payback time, flexibility, performance at diffuse light and multicolor options. The present review gives a detailed summary and evaluation of the DSSCs. The role of TiO2 in the fabrication process as a photoanode to improve the high performance of DSSCs also discussed in detail. Structural modifications during the fabrication of the device are discussed along with the factors affecting to improve the efficiency of the DSSCs. Wide ranges of dyes were identified using Density Functional Theory (DFT) for HOMO-LUMO calculations. On the other hand, Doping plays a major role on the band structure and trap states of TiO2, which in turn affect the important properties such as conduction band energy, charge transport, recombination and collection. High-throughput methods may also be employed to achieve a rough prediction on the suitability of dopants for the specific synthesis methods. It was found that nearly every employed photoanode can be used to increase the device performance, indicating that the improvement in efficiency is not so much caused by the dopant itself. The current available knowledge on TiO2 as a Photoanodic material provides remarkable light harvesting efficiency in connection with perovskite solar cells and DSSCs.

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Section: Dye Selection Using Density Functionalmentioning

confidence: 99%

Development of TiO2 Nanomaterials and Dyes Selection (using DFT) for DSSC Applications –A Stepwise Review

Anbarasan¹,

Priyadharsini²,

Sathiyapriya³

et al. 2019

IJASE

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“…The ground state geometries and the vibrational spectra for the free dto were carried out employing density functional theory [26,27] with B3LYP hybrid functional [28] (Becke's gradient-corrected exchange correlation [29] in conjunction with the Lee-Yang-Parr correlation functional with three parameters [30] ). The basis set was 6-311G++(d,p; scale factor of 0.964 according to the literature [31,32] ). Molecular modeling and vibrational spectra calculations involving the Au 20 cluster were performed using the keyword gen employing the BP86 functional with a 6-311G++(d,p) basis set for C, N, H, and S atoms and LANL2DZ for the gold atom, with their relativistic pseudopotential for the inner shell electrons.…”

Section: Calculationsmentioning

confidence: 99%

Probing the dynamics of dithiooxamide coordinated to gold nanoparticles using SERS

Grasseschi

Zamarion

Toma

2018

J Raman Spectroscopy

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The substitution kinetics and specific binding modes of the dithiooxamide (dto) ligand at the metal surface have been investigated and interpreted on the light of theoretical and experimental Raman studies. By monitoring the vibrational properties of this ligand, it was shown that gold nanoparticles employed as surface‐enhanced effects (SERS) probes are strongly dependent on the coordination chemistry of the ligands at the metal interface. The binding of dto to the gold nanoparticles led to linkage isomers, and at low concentrations, the bidentate form, corresponding to bis‐thione‐Au bond in cis configuration {Au‐S(NH2)CC(NH2)S‐Au}, was the predominating species. Even at high concentrations, the cis‐configuration was observed first; but as the ligand competition dynamics proceeded, the binding mode gradually changed into a monodentate thione‐Au mode {AuS(NH2)CCS(NH2)}. In this mode, the dto ligand adopts a thermodynamically favorable trans‐conformation geometry, producing dramatic changes in the SERS spectra. Such dynamic behavior of the ligand at the metal plasmonic surface is of crucial importance, as one of the possible factors associated with lack of reproducibility of the SERS spectra frequently reported in the literature.

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“…In recent years, the substituted coumarin derivatives have been shown to possess great potential for usage in the fields of chemistry, polymer science, biology, medicine, and others [1][2][3][4][5][6][7][8]. A large number of experiment investigations [7,8] have been carried out on the substituted coumarin derivatives, namely X-ray crystallography, IR, Raman spectroscopy, and others.…”

Section: Introductionmentioning

confidence: 99%

“…In 2015, the new crystal structure of C 13 H 13 N 3 O 2 was determined by X-ray crystallography method which investigated by Krishnamurthy et al [7]. Furthermore, there have been a variety of theoretical studies [3,6] on the substituted coumarin derivatives. First principle DFT simulation approach is one of the most popular computational tools for studying, predicting the geometric and electronic structures of the molecular systems nowadays [6,9,10].…”

Section: Introductionmentioning

confidence: 99%

“…Furthermore, there have been a variety of theoretical studies [3,6] on the substituted coumarin derivatives. First principle DFT simulation approach is one of the most popular computational tools for studying, predicting the geometric and electronic structures of the molecular systems nowadays [6,9,10]. In 2009, Subramanian et al [6] employed the Hartree-Fock (HF) and DFT methods to investigate the geometric parameters, energies, and vibrational wave numbers of 7amino-4-trifluoromethyl coumarin compound, respectively.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One

Toh

Meepripruk

Ang

et al. 2015

MATEC Web of Conferences

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We have employed first principle Density Functional Theory (DFT) investigations to study the physical and electronic properties of 4-Azidomethyl-6-isopropyl-2H-chromen-2-one, C13H13N3O2. Complete geometry optimization calculations were carried out to find local energy minimum of the molecular system using the B3LYP approach with a variety of basis sets. The optimized geometries were then used to determine the HOMO-LUMO gaps, Mulliken atomic charges, and others. Our calculation results show that the computed geometrical properties of C13H13N3O2 cluster model are in good agreement with the corresponding measured experimental value. The calculated energies obtained are close to each other using the B3LYP density functional method combined with a variety of basis sets. Furthermore, using B3LYP/6-31G** method, the oxygen-attached carbon, C2 atom has the highest positively charge, with the corresponding value of +0.59. For both oxygen atoms (O1 and O2), the calculated charge values obtained are about-0.52 and-0.46, respectively.

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Molecular structure, vibrational spectroscopic studies and natural bond orbital analysis of 7-amino-4-trifluoromethyl coumarin

Cited by 11 publications

References 15 publications

Development of TiO2 Nanomaterials and Dyes Selection (using DFT) for DSSC Applications –A Stepwise Review

Development of TiO2 Nanomaterials and Dyes Selection (using DFT) for DSSC Applications –A Stepwise Review

Probing the dynamics of dithiooxamide coordinated to gold nanoparticles using SERS

Density Functional Theory Investigations on the Geometric and Electronic Structures of 4–Azidomethyl–6–Isopropyl–2H–Chromen–2–One

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