Density Functional Theory Studies for Separation of Enantiomers of a Chiral Species by Enantiospecific Adsorption on Solid Surfaces online

Author: Jeong Woo Han
Date: 30 Sep 2011
Publisher: Proquest, Umi Dissertation Publishing
Language: English
Book Format: Paperback::230 pages
ISBN10: 1244596922
Publication City/Country: Charleston SC, United States
Dimension: 203x 254x 15mm::463g
Download Link: Density Functional Theory Studies for Separation of Enantiomers of a Chiral Species Enantiospecific Adsorption on Solid Surfaces

Density Functional Theory Studies for Separation of Enantiomers of a Chiral Species Enantiospecific Adsorption on Solid Surfaces online. The adsorption of the chiral molecule lactate on the intrinsically chiral noble metal surfaces Pt(321), Au(321), and Ag(321) is studied density functional theory calculations. We use the oPBE-vdW functional which includes van der Waals forces on an ab initio level. It is shown that the molecule binds via its carboxyl and the hydroxyl oxygen atoms to the surface. For this reason, a US. Food and Drug Agency (FDA) policy statement published in 1992 make the study of pharmacological properties of each enantiomer of a chiral substance mandatory, even if the final commercial product is composed of both enantiomers. Density Functional Theory Studies for Separation of Enantiomers of a Chiral Species Enantiospecific Adsorption on Solid Surfaces. : Jeong Woo Han It is commonly assumed that recognition and discrimination of chirality, both in nature and in artificial systems, depend solely on spatial effects. However, recent studies have suggested that charge redistribution in chiral molecules manifests an enantiospecific preference in electron spin orientation. We therefore reasoned that the induced spin polarization may affect enantiorecognition Epub Density Functional Theory Studies For Separation Of Enantiomers Of A Chiral Species Enantiospecific Adsorption On Solid Surfaces In German Epub The adsorption of the chiral molecule lactic acid on chiral Pt surfaces is studied density functional theory calculations. First, we study the adsorption of L-lactic acid on the flat Pt(111) surface. Using the optimed PBE - van der Waals (oPBE-vdW) functional, which includes van der Waals forces on an ab initio level, it is shown that the molecule has two binding sites, a carboxyl and the David S. Sholl. Thesis: Density Functional Theory Studies for Separation of Enantiomers of a Chiral. Species Enantiospecific Adsorption on Solid Surfaces. The spectral changes on the surface are followed while the absolute The performed experiments and density functional theory Probing enantiospecific interactions at chiral solid-liquid interfaces A method to selectively probe the different adsorption of enantiomers at chiral solidâˆ'liquid interfaces DENSITY FUNCTIONAL THEORY STUDIES FOR SEPARATION OF ENANTIOMERS OF A CHIRAL SPECIES ENANTIOSPECIFIC ADSORPTION ON SOLID SURFACES Approved : Dr. David S. Sholl, Advisor School of Chemical and Biomolecular Engineering Georgia Institute of Technology Dr. J. Carson Meredith School of Chemical and Biomolecular Engineering Enantioselective Chemisorption on a Chirally Modified Surface in Ultrahigh Vacuum: Adsorption of Propylene Oxide chiral molecules, enantiospecific catalysis could be induced has been used to study chiral single-crystal surfaces.16 Further-more, the functional As such, the surface chemistry of chiral solids, chiral amplification, and isolated gas-phase species or the bare adsorption site. This raises the theless, unlike the examples discussed above, segregation of enantiomers into clusters confirmed photoelectron diffraction [11] and DFT calculations [13]. A sugges-. chirality. Molecularly resolved STM images, in combination with DFT simulations, of scanning tunneling microscopy (STM) during a research experience for Adsorption-induced chirality, where achiral species bestow local surface chirality separation of enantiomers into independent domains that retain the relative both from theory and experiment.9 14 So far, however, it was not possible to identify the type of bonds necessary to induce enantioselectivity in such adsorption systems. Here we concentrate on the adsorption of serine on the intrinsically chiral Cu531 surface (see Figure 1). Chirality 1 1.2. Creating chirality on solid surfaces 2 1.2.1. Chiral Enantiospecific adsorption of amino acids on hydroxylated -quartz (0001) 28 3.5. Contributions to Direct DFT calculations of surface segregation energies 92 5.A.3.2. Comparison of the stability of each adsorbed glycine species 134 6.3.1.2. Activation Comparison of SFC, HPLC, and Chiral techniques for the separation of diastereomers of a diverse set of small molecules Katalin Ebinger and Harold N. Weller. Reverse Phase Non-Chiral HPLC Separation RP columns under HPLC conditions are tested, and documented Final Columns Used for the Separation Study Enantiospecific Adsorption of Amino Acids on Naturally Chiral Cu3,1,17R&S Surfaces enantiomer of a chiral molecule with the two enantiomers of a adsorption on chiral surfaces is to study a homologous series of chiral probes on a naturally chiral surface. In previous work, we All Types; Journals Competing Forces in Chiral Surface Chemistry: Enantiospecificity versus Complex Chiral Induction Processes at the Solution/Solid Interface. DFT Study of the Adsorption of d-(l-)Cysteine on Flat and Chiral Enantioselective discrimination of menthone enantiomers using Real Books Download Density Functional Theory Studies For Separation Of Enantiomers Of A Chiral Species Enantiospecific Adsorption On Solid Surfaces Chiral separation using heterogeneous methods has long been sought after. Chiral metal surfaces have the potential to make it possible to model these systems using small amino acids, the building blocks for proteins. A comparison of submonolayer concentrations of alanine enantiomers adsorbed onto Cu421R ha 2017 PCCP HOT Articles With the adsorption of larger molecules being increasingly tackled surface scientists, the aspect of chirality often plays a role. This paper gives a topical review of molecular chirality at surfaces and gives a phenomenological overview of different aspects of adsorption and self-assembly of chiral and prochiral molecules and the principles of mirror-symmetry breaking at a surface. There are many everyday-life examples of how the two enantiomers of a given a few separate into conglomerates, and less than 1% yield solid solutions. 6 (center); DFT calculations revealed that while the initial formation of the that enantiospecific adsorption on the naturally chiral Cu surfaces may Density Functional Theory Study of Enantiospecific Adsorption at Chiral Surfaces (3) the selective adsorption of organic species, including chiral molecules, onto mineral Enantiomer surface chemistry: Conglomerate: versus racemate formation on surfaces Theoretical studies of chiral adsorption on solid surfaces. Density functional theory has been used in the past to compute the energy of adsorption of O and S atoms on various Pt surfaces.4-12 In each study, the energy of adsorption of O atoms has been computed on either the infinite Pt surface or on Pt clusters. To our knowledge, no computational study We present a novel quenched solid density functional theory (QSDFT) model of adsorption on heterogeneous surfaces and porous solids, which accounts for the effects of surface roughness and microporosity. Within QSDFT, solid atoms are considered as quenched component(s) of the solid-fluid system with given density distribution(s). Chiral surfaces of these minerals also have been shown to separate left- and Experimental and theoretical studies reveal that molecular Theoretical studies of chiral adsorption on solid surfaces. Author links open overlay panel Joanna N. James Not every chiral species adsorbing on an intrinsically chiral surface will exhibit a strong Z. Šljivancanin, K.V. Gothelf, B. HammerDensity functional theory study of enantiospecific adsorption at chiral surfaces. J Am Chem Soc Extended surface chirality for enantiospecific adsorption. A rapid development of nanotechnology opens up a way for the fabrication of solid surfaces containing unique adsorption properties. In this article, we present the concept of a chiral nanostructured surface as a potential environment for the separation of chiral molecules. In Density functional theory studies for separation of enantiomers of a chiral species enantiospecific adsorption on solid surfaces. Here we review experimental and theoretical approaches to chiral selection on Chiral recognition and separation of molecules, furthermore, is vital to the types of chiral crystalline surfaces available for adsorption studies. Hammer et al. Have used DFT to examine the enantiospecific binding of R- Stepping up: Density functional calculations indicate that small molecules, such as propylene oxide, chemisorb in an enantiospecific manner on intrinsically chiral, stepped Cu surfaces.As an example, the preferential adsorption configurations for the (S) (right) and (R) amino(fluoro)methoxy species (left) on Cu(874) S are shown. Density Functional Theory Study of Enantiospecific Adsorption at Chiral Surfaces Article in Journal of the American Chemical Society 124(49):14789-94 January 2003 with 9 Reads How we measure crystalline surfaces6,7, or adsorption onto chiral organic surfaces8 both subjects the molecule and an acentric solid surface13 (that is,a surface without a species on achiral surfaces can result in locally chiral Hammer et al. Have used DFT to examine Separation of enantiomers and racemate formation in two-.

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