: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Background Bioactive compounds possess plenty of health benefits, but they are chemically unstable and susceptible to oxidative degradation. The application of pure bioactive compounds is also very limited in food and drug formulations due to their fast release, low solubility, and poor bioavailability. Encapsulation can preserve the bioactive compounds from environmental stresses, improve physicochemical functionalities, and enhance their health-promoting and anti-disease activities. Scope and approach Micro and nano-encapsulation based techniques and systems have great importance in food and pharmaceutical industries. This review highlights the recent advances in micro and nano-encapsulation of bioactive compounds. We comprehensively discussed the importance of encapsulation, the application of biopolymer-based carrier agents and lipid-based transporters with their functionalities, suitability of encapsulation techniques in micro and nano-encapsulation, as well as different forms of improved and novel micro and nano-encapsulate systems. Key findings and conclusions Both micro and nano-encapsulation have an extensive application, but nano-encapsulation can be a promising approach for encapsulation purposes. Maltodextrin in combination with gums or other polysaccharides or proteins can offer an advantageous formulation for the encapsulation of bioactive compounds by using encapsulation techniques. Electro-spinning and electro-spraying are promising technologies in micro and nano-encapsulation, while solid lipid nanoparticles and nanostructure lipid carriers are exposing themselves as the promising and new generation of lipid nano-carriers for bioactive compounds. Moreover, phytosome, nano-hydrogel, and nano-fiber are also efficient and novel nano-vehicles for bioactive compounds. Further studies are required for the improvement of existing encapsulate systems and exploring their application in food and gastrointestinal systems for industrial application.

Advances in micro and nano-encapsulation of bioactive compounds using biopolymer and lipid-based transporters

Nanotechnology has revolutionized almost all the fields of science and technology, particularly the food packaging industry Accordingly, some nanoparticles can be used in food contact materials to preserve food products for longer periods To date, many inorganic and metal nanoparticles have been implemented to synthesize active food packaging materials and to extend the shelf-life of foods Packaging with nanocomposites containing these nanoparticles offers advantages, such as reduction in the usage of preservatives and higher rate of reactions to inhibit the microbial growth Nevertheless, the safety issues of employing the metal and inorganic nanoparticles in food packaging are still a major concern and more studies along with clinical trials need to be carried out prior to the mass production of these promising food containers In this review, we have evaluated recent studies plus the applications of inorganic and metal nanoparticles mostly in food packaging applications along with their antimicrobial properties and reaction mechanisms Many examples have been provided with the aim of opening new horizons for researchers to implement inorganic and metal nanoparticles in active food packaging field

Inorganic and metal nanoparticles and their antimicrobial activity in food packaging applications

Prospects of using nanotechnology for food preservation, safety, and security.

The increasing demand for high food quality and safety, and concerns of environment sustainable development have been encouraging researchers in the food industry to exploit the robust and green biodegradable nanocomposites, which provide new opportunities and challenges for the development of nanomaterials in the food industry. This review paper aims at summarizing the recent three years of research findings on the new development of nanomaterials for food packaging. Two categories of nanomaterials (i.e., inorganic and organic) are included. The synthetic methods, physical and chemical properties, biological activity, and applications in food systems and safety assessments of each nanomaterial are presented. This review also highlights the possible mechanisms of antimicrobial activity against bacteria of certain active nanomaterials and their health concerns. It concludes with an outlook of the nanomaterials functionalized in food packaging.

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Recent Developments in Food Packaging Based on Nanomaterials

Microencapsulation stabilizes curcumin for efficient delivery in food applications

Use of chickpea protein for encapsulation of folate to enhance nutritional potency and stability

The rise of inorganic nanomaterial implementation in food applications

Tetra-amino beryllium complexes and ions, Be(NH3)40,±, have a tetrahedral Be(NH3)42+ core with one, two, or three outer electrons orbiting its periphery. Our calculations reveal a new class of molecular entities, solvated electron precursors, with Aufbau rules (1s, 1p, 1d, 2s, 1f, 2p, 2d) that differ from their familiar hydrogenic counterparts and resemble those of jellium or nuclear-shell models. The core’s radial electrostatic potential suffices to reproduce the chief features of the ab initio results. Wave function and electron-propagator methods combined with diffuse basis sets are employed to calculate accurate geometries, ionization energies, electron affinities, and excitation energies.

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.7b03000

Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and Beyond

Mass spectrometric analysis of the anionic products of interaction between platinum atomic anions, Pt- , and methane, CH4 and CD4 , in a collision cell shows the preferred generation of [PtCH4 ]- and [PtCD4 ]- complexes and a low tendency toward dehydrogenation. [PtCH4 ]- is shown to be H-Pt-CH3 - by a synergy between anion photoelectron spectroscopy and quantum chemical calculations, implying the rupture of a single C-H bond. The calculated reaction pathway accounts for the observed selective activation of methane by Pt- . This study presents the first example of methane activation by a single atomic anion.

Isuru R. Ariyarathna

Papers

Microencapsulation stabilizes curcumin for efficient delivery in food applications

Use of chickpea protein for encapsulation of folate to enhance nutritional potency and stability

The rise of inorganic nanomaterial implementation in food applications

Aufbau Rules for Solvated Electron Precursors: Be(NH3)40,± Complexes and Beyond

Selective Activation of the C−H Bond in Methane by Single Platinum Atomic Anions