2016
DOI: 10.18831/djchem.org/2016011001
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Quantum Mechanical Studies on Free Energy of Solution of some Vitamins and their Correlation with Bioavailability

Abstract: Polarizable Continuum Model (PCM) analysis has been carried out using B3LYP method with 6-311++G(d,p) basis set for three water soluble vitamins (biotin, L-ascorbic acid and pyridoxine) and one fat soluble vitamin (phylloquinone) in ten solvents with wide range of dielectric constants. In this paper, we report electrostatic, dispersion and repulsive interaction components of Gibb's free energy of solvation along with cavitation energies for these systems. The induced dipole moments of these four vitamins in te… Show more

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Cited by 6 publications
(6 citation statements)
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“…Interfacial oxide layer may also be the possible cause for a higher ideality factor, where this result is similar to [14], while the barrier height decreased with the increasing etching current density. This etching current is enhanced in accordance to the interface layer between PSi/c-Si which has large amount of pinning, thus acting as a defect in the interface and causes to rise the saturation etching current density, thereby reducing the barrier height of PSi/c-Si, and this agrees with [15,16].…”
Section: C-v Characteristics Of Al/p-psi/p-si/al In Darksupporting
confidence: 70%
“…Interfacial oxide layer may also be the possible cause for a higher ideality factor, where this result is similar to [14], while the barrier height decreased with the increasing etching current density. This etching current is enhanced in accordance to the interface layer between PSi/c-Si which has large amount of pinning, thus acting as a defect in the interface and causes to rise the saturation etching current density, thereby reducing the barrier height of PSi/c-Si, and this agrees with [15,16].…”
Section: C-v Characteristics Of Al/p-psi/p-si/al In Darksupporting
confidence: 70%
“…Anthraquinone process has been selected for manufacturing hydrogen peroxide. Moreover, the calculation of martial and energy balance [12] has been done for each equipment. Furthermore, the calculation design of binary distillation and hydrogenator reactor has been done.…”
Section: Resultsmentioning
confidence: 99%
“…The probability of recombination of e and h is higher in very small structures (quantum confinement effects), leading to higher emissions. High PL intensity is the result of the conversion of the material energy gap conduction from indirect to quasidirect [12,13]. The quantum dimension of the structure in the sample favours PL shifting towards shorter wavelengths.…”
Section: Resultsmentioning
confidence: 99%