FTIR signal assignment in Chitin using density functional theory calculations – A monomer approximation

Swamy, Shashi Kumar Kumara; Ramaprasad, A.T.

doi:10.1016/j.matpr.2022.07.003

Cited by 5 publications

(2 citation statements)

References 6 publications

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“…These optimized structures of PULL and PANI (B3LYP‐6311G) served as the input structures for construction of PULL‐PANI grafted structures using GAUSSVIEW 6.0. All the DFT calculations performed on the PANI grafted PULL structures incorporates the monomer approximation 25 . In this approximation a monomer unit of PANI is attached to various points of PULL monomer unit.…”

Section: Resultsmentioning

confidence: 99%

Polyaniline grafted pullulan: Optical, thermal, structural, and electrical characterization studies in combination withdensity functional theorycalculations

Noorjan¹,

John²,

Swamy³

et al. 2023

J of Applied Polymer Sci

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Polyaniline (PANI), a conducting polymer, has great interest for a large number of applications. However, poor processability and mechanical properties limits its usage and many methods like blending, grafting etc. are used to overcome this disadvantage. We have carried out grafting of PANI onto pullulan (PULL) via chemical oxidative polymerization technique. The percentage of grafting is favored by increasing concentration of aniline monomer. The formation of PANI is confirmed through UV–Vis spectroscopic studies. The possible grafting mechanism is studied using Fourier transform infrared spectroscopy and validated by Hartree‐Fock density functional theory (HF‐DFT) calculations. Further, thermal properties of grafted polymers are studied using differential scanning calorimetry and thermo gravimetric analysis. Using FESEM and x‐ray diffraction, structural properties of graft polymer were studied. DC electrical conductivity of grafted polymer is measured from I‐V characteristics, shows a significant conductivity which is the highlight of this work.

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Section: Resultsmentioning

confidence: 99%

Polyaniline grafted pullulan: Optical, thermal, structural, and electrical characterization studies in combination withdensity functional theorycalculations

Noorjan¹,

John²,

Swamy³

et al. 2023

J of Applied Polymer Sci

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“…Density functional theory (DFT) simulation, a theoretical calculation‐based analytical method, is a powerful tool for investigating atomic‐level dynamics and discussing the kinetics energetically (Ishii, 2022). Becke's three‐parameter hybrid exchange function, and the correlation function of Lee, Yang and Parr (B3LYP) in DFT (Swamy & Ramaprasad, 2022), have been previously applied to study geometrical structures of peptide‐metal chelates and predict the possible binding modes (Wang et al ., 2014; Liu et al ., 2019). In addition, quantum chemical parameters, such as the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy, charge distribution, bond length and bond angle, have been used to quantify active sites of some oligopeptides (Wang et al ., 2019; Liu et al ., 2022).…”

Section: Introductionmentioning

confidence: 99%

A novel zinc‐chelating peptide identified from rapeseed (Brassica napus) protein hydrolysate: insights into its zinc‐binding sites by density functional theory

Wang

Huang

Yang

et al. 2023

Int J of Food Sci Tech

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SummaryThe binding sites between zinc chelating peptide (ZCP) and zinc have not been clearly understood at the quantum chemistry level. Ala‐Ser‐His (ASH), a new ZCP located in the cruciferin precursor, was identified from in vitro digestion hydrolysate of rapeseed (Brassica napus) protein. Also, ASH exerted the concentration value of 114.09 ± 0.98 mM showing 50% zinc chelating activity. The prepared ASH‐Zn (ZCP‐zinc chelate), displayed varying characteristics from ASH on surface microstructures, X‐ray photon energies, and infrared spectrum. The geometric structure of ASH‐Zn with minimum free energy was obtained using density functional theory, producing a bridge bond of O21‐Zn41‐O32 between Ser and His residues. Based on the basic set of 6‐311++G (d, p), O21‐ Zn 41 and O32‐Zn41, respectively, had bond lengths of 1.96503 Å and 1.94515 Å, while O21‐Zn41‐O32 displayed a bond angle of 136.41069°. These findings further promote research on rapeseed proteins providing new possibilities for studying peptide‐metal chelates.

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Surface defects due to bacterial residue on shrimp shell

Celebi,

Bahadir,

Şimşek

et al. 2024

International Journal of Biological Macromolecules

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FTIR signal assignment in Chitin using density functional theory calculations – A monomer approximation

Cited by 5 publications

References 6 publications

Polyaniline grafted pullulan: Optical, thermal, structural, and electrical characterization studies in combination withdensity functional theorycalculations

Polyaniline grafted pullulan: Optical, thermal, structural, and electrical characterization studies in combination withdensity functional theorycalculations

A novel zinc‐chelating peptide identified from rapeseed (Brassica napus) protein hydrolysate: insights into its zinc‐binding sites by density functional theory

Surface defects due to bacterial residue on shrimp shell

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