Experimental and Computational Study on Molecular Structure and Vibrational Analysis of Hydroxybenzopyridine Using DFT Method

Gangadharan, Rubarani P.; Krishnan, Sridevi

doi:10.14233/ajchem.2014.16114

Cited by 11 publications

(2 citation statements)

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“…The anisotropy of the polarizability of the diisocyanate group in polyurethane was calculated using the molecular structure in which the diisocyanate molecule at both ends was methoxylated. Before calculating the polarizability, the structure was optimized using the DFT method, B3LYP was used for the functional and 6–31 G (d, P) was used for the basis set [ 33 ]. Gaussian 09 Rev D.01 was used for the calculation.…”

Section: Methodsmentioning

confidence: 99%

Relationship between Photoelasticity of Polyurethane and Dielectric Anisotropy of Diisocyanate, and Application of High-Photoelasticity Polyurethane to Tactile Sensor for Robot Hands

et al. 2020

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Eight types of polyurethane were synthesized using seven types of diisocyanate. It was found that the elasto-optical constant depends on the concentration of diisocyanate groups in a unit volume of a polymer and the magnitude of anisotropy of the dielectric constant of diisocyanate groups. It was also found that incident light scattered when bending stress was generated inside photoelastic polyurethanes. A high sensitive tactile sensor for robot hands was devised using one of the developed polyurethanes with high photoelasticity.

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Section: Methodsmentioning

confidence: 99%

Relationship between Photoelasticity of Polyurethane and Dielectric Anisotropy of Diisocyanate, and Application of High-Photoelasticity Polyurethane to Tactile Sensor for Robot Hands

et al. 2020

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“…Since they are joined to electronegative atoms O, methyl and methylene groups in the diagram, the carbon atoms C1, C3, C6, C9, C10, C13, C14, C15 and C16 have negative values. The large area of electronegativity around oxygen atoms and net positivity on hydrogen and nitrogen atoms gives an idea of the formation of intermolecular interaction in solid forms [18,19].…”

Section: Mep Analysis and Mulliken Atomic Chargesmentioning

confidence: 99%

Molecular Structure, Vibrational Studies and Reactivity Descriptors Analysis of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)Phenol

Gangadharan¹

2022

Trends Sci

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The compound 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxymethyl)phenol (4BAHEHMP)was chosen for investigation and characterized by FT- IR and FT- Raman spectral analysis. The compound has been studied significantly by using density functional theory (DFT) calculations by the B3LYP method at the 6-31++G(d,p) basis set level. The calculated results show that the structural parameters can be reproduced well with the predicted geometry. The experimental vibrational frequencies were compared with the scaled vibrational frequencies for the assignment of vibrational bands. In addition to the DFT calculations of the compound, the calculations were performed for Fukui functions to explain the chemical selectivity or reactivity sites such as the molecule's nucleophilic, electrophilic, and radical attack in the compound. Mulliken atomic charges are calculated for the determination of electronic charge distribution and reactive sites which proves the formation of intermolecular interaction in solid forms provided by the significant region of electronegativity around oxygen atoms and the net positive on hydrogen and nitrogen atoms.The chemical and thermal stability of the compound is studied by using DFT method for different temperatures and it shows that thermodynamic parameters increase with increase in temperature. HIGHLIGHTS Vibrational spectra (FT-IR and FT-Raman) of the title molecule were analysed with DFT supported computational technique Reactive regions of the title compound were reported using MEP and Fukui function studies The chemical and thermal stability of the compound was computed by using DFT method for various temperatures and it shows that thermodynamic parameters increase with increase in temperature GRAPHICAL ABSTRACT

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Spectroscopic, molecular structure electronic topology surface and pharmaceutical investigation of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde by quantum computation-Prediction of antitumor activity

Nirmala,

Kumar,

Swarnamughi

et al. 2024

Chemical Physics Impact

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Experimental and Computational Study on Molecular Structure and Vibrational Analysis of Hydroxybenzopyridine Using DFT Method

Cited by 11 publications

References 0 publications

Relationship between Photoelasticity of Polyurethane and Dielectric Anisotropy of Diisocyanate, and Application of High-Photoelasticity Polyurethane to Tactile Sensor for Robot Hands

Relationship between Photoelasticity of Polyurethane and Dielectric Anisotropy of Diisocyanate, and Application of High-Photoelasticity Polyurethane to Tactile Sensor for Robot Hands

Molecular Structure, Vibrational Studies and Reactivity Descriptors Analysis of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)Phenol

Spectroscopic, molecular structure electronic topology surface and pharmaceutical investigation of 1-[(4-Chlorophenyl) methyl]-1H-indole-3-carboxaldehyde by quantum computation-Prediction of antitumor activity

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