Analysis of the structure and vibrational spectra of glucose and fructose

Ibrahim, Medhat; Alaam, Moussa; Elhaes, Hanan; Jalbout, Abraham F.; León, Aned de

doi:10.1590/s0100-46702006000300002

Cited by 273 publications

(153 citation statements)

References 23 publications

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“…They found that both molecules are not linear and show similarities in bond lengths and vibrational modes. The bond lengths for fructose and glucose calculated by Ibrahim et al [30], given in Table 1, agree with the present work.…”

Section: Resultssupporting

confidence: 92%

“…The optimized molecular structures of these compounds are given in Scheme 1. The geometrical parameters for the fructose and glucose (Scheme 1) indicate that there are similarities in the structure which is in agreement with recent work on the analysis of the structure and vibrational spectra of the glucose and fructose by Ibrahim et al [30], using BLYP/DZVP level. They found that both molecules are not linear and show similarities in bond lengths and vibrational modes.…”

Section: Resultssupporting

confidence: 90%

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A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Khalil

Ali-Shattle

Ali

2013

Zeitschrift Für Naturforschung A

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In memoriam of Prof A. KlemmThe inhibitive effect of fructose, glucose, lactose, maltose, and sucrose against the iron corrosion is investigated using density functional theory at the B3LYP/6-31 G level (d) to search the relation between the molecular structure and corrosion inhibition. The electronic properties such as the energy of the highest occupied molecular orbital (HOMO), the energy of lowest unoccupied orbital (LUMO), the energy gap (LUMO-HOMO), quantum chemical parameters such as hardness, softness, the fraction of the electron transferred, and the electrophilicity index are reported. The inhibition efficiency of the investigated carbohydrates follows the trend: maltose < sucrose < lactose < fructose < glucose.

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Section: Resultssupporting

confidence: 92%

Section: Resultssupporting

confidence: 90%

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Khalil

Ali-Shattle

Ali

2013

Zeitschrift Für Naturforschung A

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“…It may suggest that properties of inulin dominate these of other components of the DRB. Because there is a total lack of the assignment for spectra of inulin, specification of the fingerprint peaks was made with the help of the published data for sucrose, i.e., the simple disaccharide composed of glucose and fructose linked via their anomeric carbons (Max 2007;Adina 2010), glucose, and fructose (Ibrahim 2006). The authors have shown that vibrations within the carbohydrate molecules show characteristic frequencies in the spectral region from 600 to 1500 cm -1 in which C-O and C-C group vibration modes are present.…”

Section: Fourier Transform Infrared Spectroscopy (Ft-ir)mentioning

confidence: 99%

Removal of the radionuclides from aqueous solutions by biosorption on the roots of the dandelion (Taraxacum officinale)

Fuks

Oszczak

Dudek

et al. 2016

Int. J. Environ. Sci. Technol.

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A novel biosorbent-dandelion root (DRB)-was investigated as adsorbent for removal of Sr(II) and Am(III) from aqueous solutions. Batch equilibrium experiments were carried out to study the effect of contact time, initial concentration of the metal and pH of the media as well as of the sorbent amount. The equilibrium time was found to be 90 min for adsorption of both radionuclides. The kinetic model can be described by the pseudo-secondorder model well, and the isotherm model is fitted to Freundlich model the best. The maximum adsorption capacity of the DRB at pH about 6.0 was calculated to be 63.7 and 80.6 g kg -1 for Sr(II) and Eu(III), respectively. About 90 % of Am(III) and 80 % of Sr(II) were removed when 30 mg of the biosorbent was used in 1 mL of the solution. Use of the sequential portions of the fresh sorbent is expected to increase efficiency of the process. Complexation of Sr(II) and Am(III) by strong chelating agents, e.g., citrate, oxalate and EDTA, did not diminish significantly the sorption efficiency of the sorbent. Once sorbed, \1 % of each radionuclide was desorbed by water.Graphical Abstract Low-cost biomass obtained from the dandelions' roots (DRB) was investigated as adsorbent for removal of strontium and americium from aqueous solutions.

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“…Modeling techniques help in a better way to understand the physical properties of fullerenes and its derivatives. In the literature ab initio calculations have been used to study the structural and electronic properties of small silicon clusters as well as endohedral metallofullerenes (Andreoni 1993;Ibrahim et al 2006). Ab initio calculations on the stability of MC 60 (M = Sc, Y and K) and Si atom-doped endohedral C 60 have been reported in the literature (Misra et al 2012: Suzuki et al 1994Ibrahimand El-Haes 2005;Lu et al 2001).…”

Section: Introductionmentioning

confidence: 99%

Optimized interaction parameters for metal-doped endohedral fullerene

2017

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Interaction between various atoms doped inside C 60 can be modeled using interaction potentials and, thus, cohesive energy and other physical constants may be calculated. In case of metal-doped fullerene total energy may be written in terms of three different types of interactions, namely carbon-carbon interaction, metal-metal interaction and carbon-metal interaction. Brenner potential, Gupta potential, and Lennard-Jones potentials have been used to model these interactions respectively. Generally, parameters used in these model potentials are not readily available and need to be fine-tuned for different dopants. In this paper, we have deduced/optimized these interaction parameters for Cu, Ag, Al and Ga doped C 60 comparing with our Density Functional Theory (DFT) results and hence predicting the stability of various metal-doped fullerenes. Total energy calculations reveal that a maximum of nine copper atoms can be doped inside the fullerene cage and form stable complex without distorting the cage significantly. As we add more number of Cu atoms in the fullerene molecule, cage structure breaks down. In the same way, we have done calculations for Ag, Al and Ga atoms doped inside the fullerene molecule and found that the maximum of eight, nine, nine atoms can form stable complexes.

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Analysis of the structure and vibrational spectra of glucose and fructose

Cited by 273 publications

References 23 publications

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

A Theoretical Study of Carbohydrates as Corrosion Inhibitors of Iron

Removal of the radionuclides from aqueous solutions by biosorption on the roots of the dandelion (Taraxacum officinale)

Optimized interaction parameters for metal-doped endohedral fullerene

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