• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3591-3596
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• 2013

The enantioselective aza-Morita Baylis Hillman reaction of nitroalkene and N-tosylimine catalyzed by thiourea-tertiary amine has been investigated using density functional theory. Enantioselectivity is dominated by the cooperative effect of non-covalent and weak covalent interactions imposed by different units of catalyst. As Lewis base, the tertiary amine unit activates nitroalkene via weak covalent bond. The weak covalent interaction orients the reaction in a major path with smaller variations of this bond. The aromatic ring unit activates N-tosylimine via ${\pi}-{\pi}$ stacking. The non-covalent interaction selects the major path with smaller changes of the efficient packing areas. Thiourea unit donates more compact H-bonded network for species of the major path. The calculated ee value in xylene solution phase (97.6%) is much higher than that in N,N-Dimethylformamide (27.2%). Our conclusion is also supported by NBO analysis.

• Mass Spectrometry Letters
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• v.13 no.4
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• pp.177-183
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• 2022

The monomer and dimer structures of the amyloid fragment Aβ(1-16) sequence formed in H₂O were investigated using electrospray ionization mass spectrometry (MS) and tandem MS (MS/MS). Aβ16 monomers and dimers were indicated by signals representing multiple proton adduct forms, [monomer+zH]ⁿ⁺ (=M^z+, z = charge state) and [dimer+zH]^z+ (=D^z+), in the MS spectrum. Fragment ions of monomers and dimers were observed using collision-induced dissociation MS/MS. Peptide bond dissociation was mostly observed in the D1-D7 and V11-K16 regions of the MS/MS spectra for the monomer (or dimer), regardless of the monomer (or dimer) charge state. Both covalent and non-covalent bond dissociation processes were indicated by the MS/MS results for the dimers. During the non-covalent bond dissociation process, the D³⁺ dimer complex was separated into two components: the M¹⁺ and M²⁺ subunits. During the covalent bond dissociation of the D³⁺ dimer complex, the b and y fragment ions attached to the monomer, (M+b_10-15)^z+ and (M+y_9-15)^z+, were thought to originate from the dissociation of the M²⁺ monomer component of the (M¹⁺+M²⁺) complex. Two different D³⁺ complex geometries exist; two distinguished interaction geometries resulting from interactions between the M¹⁺ monomer and two different regions of M²⁺ (the N-terminus and C-terminus) are proposed. Intricate fragmentation patterns were observed in the MS/MS spectrum of the D⁵⁺ complex. The complicated nature of the MS/MS spectrum is attributable to the coexistence of two D⁵⁺ configurations, (M¹⁺+M⁴⁺) and (M²⁺M³⁺), in the Aβ16 solution.

• Journal of the Korean Chemical Society
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• v.41 no.8
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• pp.437-441
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• 1997

The acid strngth of cations, determined with ICP (Ionic Covalent Parameter): ICP=log(P)-1.38x+2.07 where P is the polarizing power and X its electronegativity expresses the competition between the covalent and ionic forces. This concept, together with electronegativity, is used to describe the properties of oxides with various electronic properties (insulators, metals, degenerate semiconductors, superconductors).

• Smart Structures and Systems
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• v.13 no.4
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• pp.685-709
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• 2014

Carbon nanotubes are due to their outstanding mechanical properties destined for a wide range of possible applications. Since the knowledge of the material behavior is vital regarding the possible applications, experimental and theoretical studies have been conducted to investigate the properties of this promising material. The aim of the present research is the calculation of mechanical properties and of the mechanical behavior of single wall carbon nanotubes (SWCNTs). The numerical simulation was performed on basis of a molecular mechanics approach. Within this approach two different issues were taken into account: (i) the nanotube geometry and (ii) the modeling of the covalent bond. The nanotube geometry is captured by two different approaches, the roll-up and the exact polyhedral model. The covalent bond is modeled by a structural molecular mechanics approach according to Li and Chou. After a short introduction in the applied modeling techniques, the results for the Young's modulus for several SWCNTs are presented and are discussed extensively. The obtained numerical results are compared to results available in literature and show an excellent agreement. Furthermore, deviations in the geometry stemming from the different models are given and the resulting differences in the numerical findings are shown. Within the investigation of the deformation mechanisms occurring in SWCNTs, the basic contributions of each individual covalent bond are considered. The presented results of this decomposition provide a deeper understanding of the governing deformation mechanisms in SWCNTs.

• Korean Journal of Metals and Materials
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• v.49 no.6
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• pp.425-439
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• 2011

A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, $SiO_2$, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models(EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.

• Korean Chemical Engineering Research
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• v.59 no.1
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• pp.112-117
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• 2021

In this study, a method of self-assembly of peptides based on irreversible covalent bonds was studied by mimicking a biological covalent bond, dityrosine bond. A tyrosine-rich short peptide monomer having the sequence of Tyr-Tyr-Leu-Tyr-Tyr (YYLYY) was selected to achieve a high-density of dityrosine bond. The peptide nanoparticles covalently self-assembled with dityrosine bonds were synthesized by one-step photo-crosslinking of a peptide using a ruthenium catalyst under visible light. The effect of the concentration of each component for the size of the peptide nanoparticle was studied using dynamic light scattering, UV-Vis spectroscopy, and transmission electron microscopy. As a result, the synthesis conditions for size of the peptide nanoparticles ranging from 130 nm to 350 nm were optimized.

• Bulletin of the Korean Chemical Society
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• v.30 no.12
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• pp.3016-3020
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• 2009

The chemical bond parameters of Y-123, Eu-123, Pr-123 and Gd-123 compounds have calculated using the chemical bond theory of complex crystals. Their hardness have been predicted by the chemical bond definition of hardness. The calculated results indicate that the Ba-O and RE-O types of bond have a lower covalent character and the Cu-O types of bond have greater covalency. The hardness values increase as the unit cell volume of the rare earth superconductor structures decrease.

• Korean Journal of Metals and Materials
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• v.46 no.9
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• pp.604-608
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• 2008

The layered compounds vanadium disulfide($VS_2$) and vanadium dioxide($VO_2$) intercalated with Li are investigated for using the Discrete Variational $(DV)-X{\alpha}$ molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot of density of states supports the covalent bonding properties by showing the overlap between the atoms. There is a strong tendency of covalent bonding between V-S and V-O. The intensity of covalent bonding of $VS_2$ is stronger than $VO_2$. The net charge of $LiVO_2$ is higher than that of $LiVS_2$. This results of the calculation of $VO_2$ and $VS_2$ indicate that $(DV)-X{\alpha}$ method can be widely applied in the new practical materials.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.781-788
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• 2010

Experimental and theoretical studies show that all covalent azides possess a nonlinear azide group. They also rationalize this remarkable structural feature. We have seen that the most important non-covalent contributions in the covalently bound azides system (X-N1-N2-N3) are the $\pi$-delocalization over the entire molecule and a strong negative hyperconjugation which donates electron density from the filled $\sigma$ (X-N1) orbital into the unfilled, antibonding $\pi^*$ (N2-N3) orbital. For transition metal azide complexes, a bent configuration and a small difference between the N-N bond lengths, generally the longer one being adjacent to the transition metal, were observed.

• Proceedings of the Optical Society of Korea Conference
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• 2005.02a
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• pp.280-281
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• 2005