Production and Utilization of Lecithin

Sato, Seiichi; Nishioka, Akira

doi:10.5650/jos1956.28.773

Cited by 4 publications

(2 citation statements)

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“…1 This became the basis for the very popular London-Eyring-Polanyi 2 ͑LEP͒, London-Eyring-Polanyi-Sato 3 ͑LEPS͒, and extended LEPS ͑Ref. 4͒ functional forms that have been used-often with additional improvements-as the foundation of semiempirical potential energy surfaces for hundreds of molecular dynamics simulations.…”

Section: Introductionmentioning

confidence: 99%

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Kim

Corchado

Villà

et al. 2000

The Journal of Chemical Physics

155

294

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New hybrid method for reactive systems from integrating molecular orbital or molecular mechanics methods with analytical potential energy surfaces Potential energy surface for the CH 3 + HBr → CH 4 + Br hydrogen abstraction reaction: Thermal and stateselected rate constants, and kinetic isotope effects Ab initio molecular orbital and density functional characterization of the potential energy surface of the N 2 O+Br reaction J. Chem. Phys. 109, 9410 (1998); 10.1063/1.477602An ab initio molecular orbital study of the potential energy surface of the HO 2 +NO reaction We present an efficient algorithm for generating semiglobal potential energy surfaces of reactive systems. The method takes as input molecular mechanics force fields for reactants and products and a quadratic expansion of the potential energy surface around a small number of geometries whose locations are determined by an iterative process. These Hessian expansions might come, for example, from ab initio electronic structure calculations, density functional theory, or semiempirical molecular orbital theory. A 2ϫ2 electronic diabatic Hamiltonian matrix is constructed from these data such that, by construction, the lowest eigenvalue of this matrix provides a semiglobal approximation to the lowest electronically adiabatic potential energy surface. The theory is illustrated and tested by applications to rate constant calculations for three gas-phase test reactions, namely, the isomerization of 1,3-cis-pentadiene, OHϩCH

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Section: Introductionmentioning

confidence: 99%

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Kim

Corchado

Villà

et al. 2000

The Journal of Chemical Physics

155

294

View full text Add to dashboard Cite

show abstract

“…In this study, we performed QCT calculations as implemented in the VENUS96 code [120,121]. To describe the H + H 2 interaction, we employed London‐Eyring‐Polanyi‐Sato potential energy surface and Morse function with the known corresponding experimental spectroscopic constants for the H 2 molecule [122–126]. About the computational details, you may refer to our original paper [119].…”

Section: Experimental and Computational Examples Of The Concerted Ste...mentioning

confidence: 99%

Concerted stereodynamics of chemical changes: The branching selectivity in the photodissociation of asymmetric‐top molecules, formic acid, and the cold reactivity of the H + H₂ exchange reaction

Che

Kawamata

Nakamura

et al. 2023

J Chinese Chemical Soc

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This review article presents our recent examples of the branching selectivity in the photodissociation of asymmetric‐top molecules, halothane CF3CHBrCl and isohaloethane CF2BrCHFCl. The former gave the unexpected branching ratio of ([Cl] + [Cl*])/([Br] + [Br*])≈2 for the Br, Br* and Cl, Cl* atom fragmentations, meaning that the strongly bounded Cl‐C bond gave twice favorable fragmentation, while the later isohaloethane gave almost the same value for all‐atom fragmentations. We interpret this result due to the curve crossing of electronically excited states and the non‐adiabatic interaction on the excited states. The bimodal vibrational distribution of the product CO fragment in the formic acid photodissociation at 193 nm evidenced a roaming signature by using the μs time‐resolved Fourier‐transform infrared emission spectra for the first time. We find the characteristic propensity rule in the time‐dependent interaction potential to judge reactivity in the H + H2 exchange reaction and the roaming‐type of trajectory at temperature 3 K, by use of the impact‐parameter dependent quasi‐classical trajectory simulation, based on the present results, we conclude that reaction dynamics proceeds not only by the prerequisite of energy conservation but also by the timing of the time‐dependent interaction potential which is very sensitive to the steric configuration of reaction intermediate, thus it may be called as the concerted stereodynamics.

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Vegetable Oil-Based Nutraceuticals

Karuna

2015

Plant Biology and Biotechnology

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Nutraceutical is a part of food that provides medicinal or health benefi ts including the prevention and treatment of diseases in addition to the common nutritional values of the foodstuff. Nutraceuticals provide all the essential substances which are supposed to be present in human diet. It is one of the fastest-growing segments of the global food industry and may range from isolated nutrients, dietary supplements, antioxidants, minerals, functional fi bers, probiotics and prebiotics, marine products, functional foods and beverages, phytochemicals, dairy-based ingredients, confectionary products, and cosmeceuticals. Vegetable oil is a rich source of nutraceuticals in addition to essential fatty acids. Triglyceride is the major component of the vegetable oil, and its fatty acids play a vital role in human health and nutrition. Minor components of vegetable oil such as lecithin, tocopherols and tocotrienols, phytosterols and phytostanols, oryzanol, policosanol, squalene, carotenoids, and lignans also play a significant role in human health. This chapter describes the importance of vegetable oil-based nutraceuticals.

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Production and Utilization of Lecithin

Cited by 4 publications

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Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Concerted stereodynamics of chemical changes: The branching selectivity in the photodissociation of asymmetric‐top molecules, formic acid, and the cold reactivity of the H + H₂ exchange reaction

Vegetable Oil-Based Nutraceuticals

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Production and Utilization of Lecithin

Cited by 4 publications

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Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions

Concerted stereodynamics of chemical changes: The branching selectivity in the photodissociation of asymmetric‐top molecules, formic acid, and the cold reactivity of the H + H2 exchange reaction

Vegetable Oil-Based Nutraceuticals

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Concerted stereodynamics of chemical changes: The branching selectivity in the photodissociation of asymmetric‐top molecules, formic acid, and the cold reactivity of the H + H₂ exchange reaction