Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Tao, Yaping; Li, Xiaofeng; Han, Liang; Zhang, Weiying; Liu, Zhaojun

doi:10.1016/j.molstruc.2016.05.077

Cited by 55 publications

(9 citation statements)

References 34 publications

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“…3 and 4. To obtain better agreement between the calculated and experimental wave numbers the scale factors were applied and discussed below [20, 21]. The comparison of the scaled wave numbers with recorded values demonstrates that the computed at B3LYP method with 6-31+G (d,p)/6–311++G (d,p) basis sets are well consistent with the experimental spectra.…”

Section: Resultsmentioning

confidence: 99%

“…The quantum chemical calculation reveals the overestimated calculated vibrational modes when compared to the experimental values due to the anharmonicity that can be corrected by introducing scale factors to minimize overall deviation using MOLVIB 7.0 by sundius [20]. The Root Mean Square (RMS) values of IR and Raman wave numbers were evaluated using the following equation [40, 41].…”

Section: Resultsmentioning

confidence: 99%

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Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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The present work reports the application of density functional theory (DFT) at B3LYP with various basis sets which provide the relationship between the structural and spectral properties of 4-ethoxy-2, 3-difluoro benzamide (4EDFB). A Complete vibrational analysis has been performed at the density functional theory (DFT) method with various basis sets in the ground state. The results of vibrational wave numbers are in good agreement with the experimental spectra (Infrared and Raman). Energy gap of the molecule is evaluated using frontier molecular orbital energies (HOMO-LUMO). The frontier energy gap value reveals the chemical reactivity and intermolecular charge transfer occur within the molecule. Global chemical descriptors provide the local and global softness and local reactivity parameters used to identify the nucleophilic and electrophilic behavior of a specific site within the compound. The dimer structure is performed to evaluate the intermolecular hydrogen bond (O–H–O). The title molecule is capable of receiving second harmonic generation (SHG) is due to high value of hyperpolarizability indicates the NLO activity of the molecule. Apart from NLO entities, aromaticity and the molecular electrostatic potential surface (MEP) explain the hydrogen bonding and provide the reactive behavior of the molecule. The Mulliken population analysis leads to redistribution of electron density in the ring.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Vidhya

Austine²,

Arivazhagan³

2019

Heliyon

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“…The electrostatic potential (ESP) is a very convenient descriptor for understanding sites of electrophilic and nucleophilic reactions and intermolecular interactions [36][37][38]. Figure 7 provides the ESP-mapped vdW surface and surface extrema.…”

Section: Electrostatic Potential Surface and Frontier Molecular Orbitmentioning

confidence: 99%

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

et al. 2020

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Methyl-3-aminothiophene-2-carboxylate (matc) is a key intermediate in organic synthesis, medicine, dyes, and pesticides. Single crystal X-ray diffraction analysis reveals that matc crystallizes in the monoclinic crystal system P21/c space group. Three matc molecules in the symmetric unit are crystallographically different and further linked through the N–H⋯O and N–H⋯N hydrogen bond interactions along with weak C–H⋯S and C–H⋯Cg interactions, which is verified by the three-dimensional Hirshfeld surface, two-dimensional fingerprint plot, and reduced density gradient (RDG) analysis. The interaction energies within crystal packing are visualized through dispersion, electrostatic, and total energies using three-dimensional energy-framework analyses. The dispersion energy dominates in crystal packing. To better understand the properties of matc, electrostatic potential (ESP) and frontier molecular orbitals (FMO) were also calculated and discussed. Experimental and calculation results suggested that amino and carboxyl groups can participate in various inter- and intra-interactions.

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“…It is well known that the electrostatic potential (ESP) has been used widely for understanding and predicting reactive behavior and intermolecular interaction. [ 72,73 ] Figure 5c provides the ESP of H 12 SubPcB‐OPh 2 OH. The red and blue colors represent negative and positive ESP regions, corresponding to the possible site for electrophilic attack and vulnerable sites for the nucleophilic attack, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…It is well known that the electrostatic potential (ESP) has been used widely for understanding and predicting reactive behavior and intermolecular interaction. [72,73] Figure 5c regions, corresponding to the possible site for electrophilic attack and vulnerable sites for the nucleophilic attack, respectively. It can be seen that the red region is mainly located in the axial oxygen atom and the blue region mainly distributed over the outer ring when the ligands containing 4,4 0 -dihydroxybiphenoxy are introduced into SubPc.…”

Section: Dft and Td-dft Calculation Analysismentioning

confidence: 99%

Novel axial substituted subphthalocyanine sensitized titanium dioxide H₁₂SubPcB‐OPh₂OH/TiO₂ photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties

Yang

Zhang

et al. 2021

Applied Organom Chemis

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Utilizing subphthalocyanine (SubPc) and 4,4 0 -dihydroxybiphenyl (C 12 H 10 O 2 ) as the raw materials, an innovative axial substituted SubPc H 12 SubPcB-OPh 2 OH was synthesized by solvothermal method. The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were employed to further study the properties and structures of H 12 SubPcB-OPh 2 OH. To expand photocatalytic activities for organic dyes degradation, H 12 SubPcB-OPh 2 OH was decorated onto surface of TiO 2 nanoparticles to fabricate high-efficiency H 12 SubPcB-OPh 2 OH/TiO 2 photosensitive catalysts. The degradation experiments indicated that the H 12 SubPcB-OPh 2 OH/TiO 2 catalyst with the mass ratio of 1:25 had the greatest performance in the elimination of methyl orange (MO), bromophenol blue (BB), methylene blue (MB), and acid fuchsin (AF). The 29.4%, 72.5%, 27.6%, and 64.8% of MO, BB, MB, and AF was removed by pure TiO 2 in 180-min, respectively. Under the same conditions, the photocatalytic rate of H 12 SubPcB-OPh 2 OH/TiO 2 can reach 96.3%, 99.5%, 97.5%, and 99.5%, separately. The efficiency of the as-synthesized composite was 3.3, 1.4, 3.5, and 1.5 times higher than that over bare TiO 2 for MO, BB, MB, and AF degradation under visiblelight irradiation, respectively. Besides, after five cycles of experiments, the degradation rate of H 12 SubPcB-OPh 2 OH/TiO 2 photocatalyst to BB can still reach 90.2%, which demonstrated that the obtained photocatalysts possessed remarkable stability and is much higher than 15.6% of pure TiO 2 . This study provides a new idea to the construction of photosensitive catalysts based on TiO 2 for water purification.

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Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Cited by 55 publications

References 34 publications

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Novel axial substituted subphthalocyanine sensitized titanium dioxide H₁₂SubPcB‐OPh₂OH/TiO₂ photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties

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Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

Cited by 55 publications

References 34 publications

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Quantum chemical determination of molecular geometries and spectral investigation of 4-ethoxy-2, 3-difluoro benzamide

Crystal Structure and Computational Study on Methyl-3-Aminothiophene-2-Carboxylate

Novel axial substituted subphthalocyanine sensitized titanium dioxide H12SubPcB‐OPh2OH/TiO2 photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties

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Product

Resources

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Novel axial substituted subphthalocyanine sensitized titanium dioxide H₁₂SubPcB‐OPh₂OH/TiO₂ photocatalyst: Synthesis, density functional theory calculation, and photocatalytic properties